±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 3100  |  »Ø¸´: 11

ÝæÔÂç÷ç÷

½ð³æ (ÕýʽдÊÖ)

[ÇóÖú] ÇëÎÊGaussian¼ÆËãfrequency³öÏÖÏÂÃæµÄÎÊÌ⣬ÈçºÎ½â¾ö£¿

# freq b3lyp/6-31g(d) geom=connectivity
End of G2Drv Frequency-dependent properties file   721 does not exist.
End of G2Drv Frequency-dependent properties file   722 does not exist.

Inverted reduced A of dimension  1197 with in-core refinement.
Isotropic polarizability for W=    0.000000      321.31 Bohr**3.
End of Minotr Frequency-dependent properties file   721 does not exist.
End of Minotr Frequency-dependent properties file   722 does not exist.


Full mass-weighted force constant matrix:
Low frequencies ---   -8.7550   -0.0017   -0.0008    0.0002    1.8010    4.2064
Low frequencies ---    4.9152   13.1097   19.3493


Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --  8126.44066********************
           X            1.00000  -0.00175   0.00058
           Y            0.00176   0.99996  -0.00907
           Z           -0.00057   0.00907   0.99996
This molecule is an asymmetric top.
Rotational symmetry number  1.
Warning -- assumption of classical behavior for rotation
           may cause significant error
Rotational temperatures (Kelvin)      0.01066     0.00264     0.00232
Rotational constants (GHZ):           0.22208     0.05500     0.04834
    1 imaginary frequencies ignored.
Zero-point vibrational energy    1545626.7 (Joules/Mol)
                                  369.41365 (Kcal/Mol)
Warning -- explicit consideration of  53 degrees of freedom as
           vibrations may cause significant error

       Item               Value     Threshold  Converged?
Maximum Force            0.001899     0.000450     NO
RMS     Force            0.000396     0.000300     NO
Maximum Displacement     0.281896     0.001800     NO
RMS     Displacement     0.021168     0.001200     NO
Ö®ºó¼ÓÉÏscf=tightÖ®ºó£¬½á¹ûºÍÕâ¸öÏàËÆ¡£ÇëÎÊÓ¦¸ÃÔõô½â¾ö£¿
»Ø¸´´ËÂ¥

» ÊÕ¼±¾ÌûµÄÌÔÌûר¼­ÍƼö

Others

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

ÊÀÉÏÎÞÄÑÊÂÖ»ÅÂÓÐÐÄÈË¡£¡£¡£¡£ÐÅÐÄ¡£¡£¡£ÒãÁ¦¡£¡£¡£Å¬Á¦¡£¡£¡£³É¹¦
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
»ØÌûÖ§³Ö ( ÏÔʾ֧³Ö¶È×î¸ßµÄǰ 50 Ãû )

ÝæÔÂç÷ç÷

½ð³æ (ÕýʽдÊÖ)

¿´Ñ©ÀǹԹԵIJ©¿Í ÖªµÀÁË×îºóÒ»¸ö¾¯¸æµÄ½â¾ö;¾¶  
µÚÎ壬GaussianµÄƵÂʼÆËãÓÐʱ»áÓöµ½ÏÂÃæµÄ¾¯¸æ£º
     Warning -- explicit consideration of 3 degrees of freedom as
vibrations may cause significant     error

Õâʱһ°ãÓÐÁ½ÖÖ¿ÉÄÜ£ºÒ»ÖÖ¿ÉÄÜÊÇ£¬ÓÅ»¯µÄ¼¸ºÎ½á¹¹²»¹»¾«È·£¬»¹Ã»ÓдﵽÎȶ¨µã¡£¶ÔÓÚÕâÖÖÇé¿ö£¬ÐèÒª¿¼ÂÇÓÃOPT=tight»òOPT=VeryTight£¬½áºÏInt=fine»òÕßInt=VeryFine½øÐиü¼Ó¾«È·µÄÓÅ
»¯¡£µÚ¶þÖÖ¿ÉÄÜÊÇ£¬ÔÚ¼ÆËãµÄÕñ¶¯Ä£Ê½ÖУ¬Óв¿·ÖµÄµÍƵģʽ¶ÔÓ¦
ÓÚÄÚת¶¯Ä£Ê½£¬ÔÚÈÈÁ¦Ñ§·ÖÎöÖÐÓ¦¸Ã°´×ÔÓÉת×Ó»òÊÜ×èת×ÓÄ£ÐÍ´¦
Àí£¬Èç¹û°´Ð³Õñ×ÓÄ£ÐÍ´¦Àí»áÔì³É½Ï´óµÄÎó²î¡£²ÉÓÃÊÜ×èÄÚת×ÓÄ£ÐÍ£¬¿ÉÒÔÓÃFreq=Hindered-Rotor¼ÆËã»òÕß×Ô¼ºÊÖ¶¯¼ÆËãÕâЩÕñ¶¯Ä£Ê½¶ÔÈÈÁ¦Ñ§ÐÔÖʵűÏס£
ÊÀÉÏÎÞÄÑÊÂÖ»ÅÂÓÐÐÄÈË¡£¡£¡£¡£ÐÅÐÄ¡£¡£¡£ÒãÁ¦¡£¡£¡£Å¬Á¦¡£¡£¡£³É¹¦
6Â¥2012-11-22 19:05:17
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
ÆÕͨ»ØÌû

yanrding

½ð³æ (ÕýʽдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
ÝæÔÂç÷ç÷: ½ð±Ò+25, ¡ï¡ï¡ïºÜÓаïÖú, ллÁË £¬ÎÒÊÔÏ»¹Ã»Óнá¹û¡£ 2012-11-24 12:07:43
Maximum Displacement     0.281896     ´ÓÕâÀï¿´£¬ºÃÏñûÓÐÓÅ»¯ºÃ¡£Òª²»ÔÙopt(tight)ÊÔÊÔ£¿
»ª±±µçÁ¦´óѧ£¨±±¾©£©ÊýÀíѧԺ£¬¼ÆË㻯ѧ£¬Äý¾Û̬ÎïÀí¡£»¶Ó­ºÏ×÷£¡ÕÐ˶ʿ/²©Ê¿Ñо¿Éú£¬ÕÐÀÏʦ¡£
2Â¥2012-11-22 11:17:18
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ÝæÔÂç÷ç÷

½ð³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
2Â¥: Originally posted by yanrding at 2012-11-22 11:17:18
Maximum Displacement     0.281896     ´ÓÕâÀï¿´£¬ºÃÏñûÓÐÓÅ»¯ºÃ¡£Òª²»ÔÙopt(tight)ÊÔÊÔ£¿

ллÁË
ÎÒÓÅ»¯µÄ½á¹ûÊÇ   
    Item               Value     Threshold  Converged?
Maximum Force            0.000027     0.000450     YES
RMS     Force            0.000004     0.000300     YES
Maximum Displacement     0.001455     0.001800     YES
RMS     Displacement     0.000349     0.001200     YES
Predicted change in Energy=-1.753909D-08
ÊÀÉÏÎÞÄÑÊÂÖ»ÅÂÓÐÐÄÈË¡£¡£¡£¡£ÐÅÐÄ¡£¡£¡£ÒãÁ¦¡£¡£¡£Å¬Á¦¡£¡£¡£³É¹¦
3Â¥2012-11-22 12:56:27
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

gauss98

½û³æ (ÕýʽдÊÖ)

±¾ÌûÄÚÈݱ»ÆÁ±Î

4Â¥2012-11-22 13:30:22
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ÝæÔÂç÷ç÷

½ð³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
4Â¥: Originally posted by gauss98 at 2012-11-22 13:30:22
geom=connectivity
ÓÐʲôÓã¿

Õâ¸öºÃÏñÓÐûÓж¼ÐеİÉ
ÊÀÉÏÎÞÄÑÊÂÖ»ÅÂÓÐÐÄÈË¡£¡£¡£¡£ÐÅÐÄ¡£¡£¡£ÒãÁ¦¡£¡£¡£Å¬Á¦¡£¡£¡£³É¹¦
5Â¥2012-11-22 16:34:40
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

gauss98

½û³æ (ÕýʽдÊÖ)

¡ï ¡ï ¡ï ¡ï ¡ï
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
ÝæÔÂç÷ç÷: ½ð±Ò+5, ¡ï¡ï¡ïºÜÓаïÖú, ÊÇͬ»ù×éͬ½á¹¹£¬ÎÒcalcfcÒ»°ã²»ÊÇÔÚ¹ý¶É̬µÄʱºòÓõÄÂð£¿ÎÒÕâ¸ö²»Êǹý¶É̬µÄ ¸ÐлÄúµÄ°ïÖú 2012-11-24 12:08:53
±¾ÌûÄÚÈݱ»ÆÁ±Î

7Â¥2012-11-23 10:33:31
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

yanrding

½ð³æ (ÕýʽдÊÖ)

²»Êǹý¶É̬Ҳ¿ÉÒÔcalcfc¡£Ìåϵ²»´óµÄ»°¿ÉÒÔcalcall¡£
ÁíÍâint(ultra)Ò²¿ÉÒÔ¼ÓÉÏ£¬²»¹ýÕâ¸öµÃµ½µÄÄÜÁ¿ºÍÔ­À´µÄ²»ÄÜÖ±½Ó±È£¬¿ÉÒÔÄÃÕâ¸ö¹¹ÐÍÔÙÓÅÒ»±é¡£

» ±¾ÌûÒÑ»ñµÃµÄºì»¨£¨×îÐÂ10¶ä£©

»ª±±µçÁ¦´óѧ£¨±±¾©£©ÊýÀíѧԺ£¬¼ÆË㻯ѧ£¬Äý¾Û̬ÎïÀí¡£»¶Ó­ºÏ×÷£¡ÕÐ˶ʿ/²©Ê¿Ñо¿Éú£¬ÕÐÀÏʦ¡£
8Â¥2012-11-26 16:15:22
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ÝæÔÂç÷ç÷

½ð³æ (ÕýʽдÊÖ)

ËÍÏÊ»¨Ò»¶ä
ÒýÓûØÌû:
8Â¥: Originally posted by yanrding at 2012-11-26 16:15:22
²»Êǹý¶É̬Ҳ¿ÉÒÔcalcfc¡£Ìåϵ²»´óµÄ»°¿ÉÒÔcalcall¡£
ÁíÍâint(ultra)Ò²¿ÉÒÔ¼ÓÉÏ£¬²»¹ýÕâ¸öµÃµ½µÄÄÜÁ¿ºÍÔ­À´µÄ²»ÄÜÖ±½Ó±È£¬¿ÉÒÔÄÃÕâ¸ö¹¹ÐÍÔÙÓÅÒ»±é¡£

¸ÐлÄúµÄ²ÎÓ룡ÎÒ¼ÆËãµÄÊÇÀë×ÓÒºÌåÑôÀë×ÓÓë»ÆÍªÀàµÄ¼ÆË㣬²»Éæ¼°¹ý¶É̬¡£ÎÒopt=tight£¬Ö®ºófre: scf=qc£¨scf=tight£©nosym,ƵÂʼÆËãµÄ½á¹û»¹ÊÇËĸö¶¼²»ÊÕÁ²¡£ÎÒ¼ÓÏÂÄúµÄÊÔÏ£¬¿´¿´ÈçºÎ
ÊÀÉÏÎÞÄÑÊÂÖ»ÅÂÓÐÐÄÈË¡£¡£¡£¡£ÐÅÐÄ¡£¡£¡£ÒãÁ¦¡£¡£¡£Å¬Á¦¡£¡£¡£³É¹¦
9Â¥2012-11-26 16:56:26
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

yanrding

½ð³æ (ÕýʽдÊÖ)

Èç¹ûscfÊÇÊÕÁ²µÄ£¬ÄǾͲ»Òª¼Ó scf=qc£¬Õâ¸öÌØ±ðÂý¡£
»ª±±µçÁ¦´óѧ£¨±±¾©£©ÊýÀíѧԺ£¬¼ÆË㻯ѧ£¬Äý¾Û̬ÎïÀí¡£»¶Ó­ºÏ×÷£¡ÕÐ˶ʿ/²©Ê¿Ñо¿Éú£¬ÕÐÀÏʦ¡£
10Â¥2012-11-26 18:14:20
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ ÝæÔÂç÷ç÷ µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] ²ÄÁÏÇóµ÷¼Á +15 Ò»ÑùYWY 2026-04-05 15/750 2026-04-06 22:42 by chenzhimin
[¿¼ÑÐ] Ò»Ö¾Ô¸Ö£ÖÝ´óѧ085600Çóµ÷¼Á +19 ³ÔµÄ²»ÉÙ 2026-04-05 22/1100 2026-04-06 22:39 by tianyyysss
[¿¼ÑÐ] 338Çóµ÷¼Á +4 ÎÒÏëÉϰ¶ii 2026-04-05 4/200 2026-04-06 21:04 by ľ×Ó¾ý1218
[¿¼ÑÐ] Ò»Ö¾Ô¸±±¾©2£¬²ÄÁÏÓ뻯¹¤308Çóµ÷¼Á +13 ÐܶþÏëÉϰ¶ 2026-04-04 14/700 2026-04-06 19:42 by guanxin1001
[¿¼ÑÐ] Çóµ÷¼Á +8 ÕÅzic 2026-04-05 9/450 2026-04-06 13:03 by Öí»á·É
[¿¼ÑÐ] Çóµ÷¼Á +10 chenxrlkx 2026-04-05 10/500 2026-04-06 11:31 by Öí»á·É
[¿¼ÑÐ] Çóµ÷¼Á£¬Ò»Ö¾Ô¸ÏÃÃÅ´óѧ£¬ÉúÎïÓëÒ½Ò©£¬×Ü·Ö272£¬±¾¿Æ211 +4 Electron1cc 2026-04-01 5/250 2026-04-06 10:45 by barlinike
[¿¼ÑÐ] 272·ÖÇóµ÷¼Á +4 wangyile2233 2026-04-02 4/200 2026-04-05 22:21 by 286640313
[¿¼ÑÐ] Çóµ÷¼Á +7 ÕÅ.1 2026-04-05 7/350 2026-04-05 20:40 by à£à£à£0119
[¿¼ÑÐ] 326Çóµ÷¼Á +3 ¹ËÈô¸¡Éú 2026-04-05 3/150 2026-04-05 18:32 by À¶ÔÆË¼Óê
[¿¼ÑÐ] ¹¤¿Æ08ר˶»úе275Çóµ÷¼Á +3 AaAa7420 2026-04-02 3/150 2026-04-05 13:26 by jp9609
[¿¼ÑÐ] µ÷¼Á +4 ÊÇ¿ÉÀÖ²»ÊÇ¿ÉÀÖ 2026-04-04 4/200 2026-04-04 19:41 by ÌÆãå¶ù
[¿¼ÑÐ] 265Çóµ÷¼Á +17 ÁÖÉîÎÂÀ½ 2026-04-01 20/1000 2026-04-04 01:09 by userper
[¿¼ÑÐ] 305Çóµ÷¼Á +3 77Qi 2026-04-03 3/150 2026-04-03 23:01 by qzxyhcsy
[¿¼ÑÐ] 085601Ò»Ö¾Ô¸±±Àí325·ÖÇóµ÷¼Á +6 ÕÒµ÷¼Á£¬£¬ 2026-04-02 6/300 2026-04-03 22:20 by –¹Æ?
[¿¼ÑÐ] 288Çóµ÷¼Á Ò»Ö¾Ô¸¹þ¹¤´ó ²ÄÁÏÓ뻯¹¤ +39 ÂåÉñ¸ç¸ç 2026-03-31 41/2050 2026-04-03 21:51 by qlm5820
[¿¼ÑÐ] ±¾¿Æ985£¬×¨Òµ0812·Ö336Çóµ÷¼Á +4 ĪĪºÜÐÐ 2026-04-03 4/200 2026-04-03 21:31 by zhq0425
[¿¼ÑÐ] 326·ÖÇóµ÷¼Á +3 ÓÚÊǺõÄØ 2026-04-01 5/250 2026-04-03 14:23 by ÓÚÊǺõÄØ
[¿¼ÑÐ] ²ÄÁÏרҵÇóµ÷¼Á +10 ÔÂÔÂÄñľ 2026-04-01 10/500 2026-04-02 12:57 by wxiongid
[¿¼ÑÐ] 340Çóµ÷¼Á +4 Ï£ÍûÈç´Ëi 2026-03-31 4/200 2026-03-31 16:40 by 690616278
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û