Znn3bq.jpeg
ÉÇÍ·´óѧº£Ñó¿ÆÑ§½ÓÊܵ÷¼Á
²é¿´: 1009  |  »Ø¸´: 11
µ±Ç°Ö÷ÌâÒѾ­´æµµ¡£
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

ÇàÒ¶×Ó

Òø³æ (ÕýʽдÊÖ)

[½»Á÷] ¡¾ÇóÖú¡¿ß»à«µÄ·Ö×Óͼ

¸÷λ´óÏÀ£¬½á¹¹»¯Ñ§ÖÐÎÒÃÇÌáµ½¹ý·Ö×ÓͼµÄ¸ÅÄ²»ÖªµÀÄÄλÊÖÉÏÓÐ߻૵ķÖ×ÓÍ¼ÄØ£¬¿É·ñ·ÖÏíÒ»ÏÂ
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹ØÉ̼ÒÍÆ¼ö: (ÎÒÒ²ÒªÔÚÕâÀïÍÆ¹ã)

ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

jacky1986

ÖÁ×ðľ³æ (ÖøÃûдÊÖ)

¡ï
dfq0730(½ð±Ò+1,VIP+0):¹ÄÀø½»Á÷£¡Ï£ÍûÂ¥Ö÷ÄÜ¿´Ã÷°×£¡ 9-7 16:13
------------ Property Broker ------------
Cp = 0 cal/(mol K)
Cv = 0 cal/(mol K)
Enthalpy = 0 Kcal/Mol
Entropy = 0 cal/(mol K)
Gibbs Free Energy = 0 Kcal/Mol
Internal Energy = 0 Kcal/Mol
Dipole = 0 Debye
Harmonic Zero Point Energy = 0 Kcal/Mol
Kinetic Energy = 142138.3038 Kcal/Mol
Potential Energy = -142138.3038 Kcal/Mol
Total Energy = 0 Kcal/Mol
Charges (Electron Density):
Charges (Electrostatic Potential):
Charges (Lowdin Charges):
C(1) -0.179211
C(2) -0.179328
C(3) 0.039552
O(4) -0.188916
C(5) 0.039700
H(6) 0.118418
H(7) 0.118473
H(8) 0.115666
H(9) 0.115646
Lowdin Populations (Lowdin Populations):
C(1) 6.179211
C(2) 6.179328
C(3) 5.960448
O(4) 8.188916
C(5) 5.960300
H(6) 0.881582
H(7) 0.881527
H(8) 0.884334
H(9) 0.884354
Charges (Mulliken Charges):
C(1) -0.335822
C(2) -0.336222
C(3) 0.140010
O(4) -0.641130
C(5) 0.140063
H(6) 0.249509
H(7) 0.249627
H(8) 0.266978
H(9) 0.266985
Mulliken Populations (Mulliken Populations):
C(1) 6.335822
C(2) 6.336222
C(3) 5.859990
O(4) 8.641130
C(5) 5.859937
H(6) 0.750491
H(7) 0.750373
H(8) 0.733022
H(9) 0.733015
-----------------------------------------
------------ GAMESS Interface ------------
GAMESS Job: Minimize (Energy/Geometry) RHF/STO-3G
Charges (Electron Density):
Charges (Electrostatic Potential):
Charges (Lowdin Charges):
C(1) -0.079479
C(2) -0.079562
C(3) 0.038820
O(4) -0.090395
C(5) 0.038744
H(6) 0.040955
H(7) 0.040956
H(8) 0.044974
H(9) 0.044985
Lowdin Populations (Lowdin Populations):
C(1) 6.079479
C(2) 6.079562
C(3) 5.961180
O(4) 8.090395
C(5) 5.961256
H(6) 0.959045
H(7) 0.959044
H(8) 0.955026
H(9) 0.955015
Charges (Mulliken Charges):
C(1) -0.101014
C(2) -0.101072
C(3) 0.047494
O(4) -0.201330
C(5) 0.047385
H(6) 0.072329
H(7) 0.072326
H(8) 0.081929
H(9) 0.081953
Mulliken Populations (Mulliken Populations):
C(1) 6.101014
C(2) 6.101072
C(3) 5.952506
O(4) 8.201330
C(5) 5.952615
H(6) 0.927671
H(7) 0.927674
H(8) 0.918071
H(9) 0.918047
Dipole = (-0.530939, 0.000474, 0.000739) 0.530940 Debye
Kinetic Energy = 140362.0256 Kcal/Mol
Potential Energy = -282022.9598 Kcal/Mol
Total Energy = -141660.9342 Kcal/Mol
Finish @ energy = -141660.934211 Kcal/Mol (-225.751255 Hartrees)
------------------------------------------
9Â¥2009-09-07 16:06:44
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 12 ¸ö»Ø´ð

dfq0730

ľ³æ (ÎÄ̳¾«Ó¢)

˳Ì츮¸®Òü

¡ï ¡ï ¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
heavence007(½ð±Ò+2,VIP+0):ллӦÖú 9-6 00:33
ÎÒûѧ¹ý½á¹¹»¯Ñ§£¬²»ÖªµÀʲôÊÇ·Ö×Óͼ
ÎÒÓÃÈí¼þ»­ÁËÁ½
...
4Â¥2009-09-04 19:28:22
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ÇàÒ¶×Ó

Òø³æ (ÕýʽдÊÖ)

лл¥Éϵļ¸Î»ÁË£¬ÎÒÒªµÄÊǽṹ»¯Ñ§ÖеķÖ×Óͼ£¬¸÷λ¿ÉÄÜû¸ãÃ÷°×¡£¾ÍÊÇÔÚ߻૵ĽṹÊÇʽµÄ»ù´¡ÉϼÓÉϵçºÉÃܶȡ¢¼ü¼¶ÒÔ¼°×ÔÓɼۡ£ÎÒ¿´½Ì²ÄÉÏ˵ÓÐÕâÖÖרÃŵķÖ×Óͼ¼¯£¬ÎÒ×Ô¼ºËãÁËÒ»¸ö£¬µ«¸Ð¾õ²»Ì«¶Ô£¬ËùÒÔ¾ÍÉÏÀ´¿´¿´¡£
5Â¥2009-09-06 15:17:11
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

jlsdyac

ľ³æ (ÕýʽдÊÖ)

¡ï
dfq0730(½ð±Ò+1,VIP+0):¹ÄÀø½»Á÷£¬Ï£ÍûÄÜ˵µÃ¸üÇå³þÒ»µã£¡ 9-7 16:13
¼ÆËãºÃÄÑ£¬²»ÄÜÓÃHMO·¨¼ÆËã
6Â¥2009-09-06 17:27:00
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 327Çóµ÷¼Á +23 Xxjc1107. 2026-04-13 25/1250 2026-04-14 18:48 by åÐÒ£ÈýÀÉ
[¿¼ÑÐ] 297¹¤¿Æµ÷¼Á? +13 ºÓÄÏũҵ´óѧ-ÄÜ 2026-04-13 13/650 2026-04-14 16:46 by Art1977
[¿¼ÑÐ] ¸÷λÀÏʦºÃ£¬Çóµ÷¼Á£¬±¾¿Æ211£¬Ò»Ö¾Ô¸Ìì½ò´óѧÉúÎïÓëҽҩѧ˶£¬²îÁ½Ãû¼ȡ¡£ +11 ·ÁùÁùjjj 2026-04-13 11/550 2026-04-14 16:01 by zs92450
[¿¼ÑÐ] 271Çóµ÷¼Á +35 2261744733 2026-04-11 41/2050 2026-04-14 15:36 by zs92450
[¿¼ÑÐ] 105500ҩѧÇóµ÷¼Á +4 x_skys 2026-04-12 4/200 2026-04-14 13:37 by rndfc
[¿¼ÑÐ] 293Çóµ÷¼Á +16 ÎÒ°®¸ßÊý¸ßÊý°®Î 2026-04-12 18/900 2026-04-13 21:47 by ѧԱJpLReM
[»ù½ðÉêÇë] 2026 WRÇà°Î +3 ¶¬ÈÕÑô¹âCAS 2026-04-09 6/300 2026-04-13 18:40 by liuchb715
[¿¼ÑÐ] 0854µ÷¼Á +10 ³¤¹­°Á 2026-04-11 11/550 2026-04-13 10:38 by wp06
[¿¼ÑÐ] 291Çóµ÷¼Á +11 ¹ØÒä±±. 2026-04-09 12/600 2026-04-12 10:32 by ÄæË®³Ë·ç
[¿¼ÑÐ] 280Çóµ÷¼Á +13 wzzzÍõ 2026-04-09 13/650 2026-04-12 00:31 by ÓÂÅʸ߷å0126
[¿¼ÑÐ] µç×ÓÐÅÏ¢279Çóµ÷¼Á£¬ÓÐÊé¶Á¾ÍÐÐ +8 wwwooden 2026-04-08 11/550 2026-04-11 20:22 by cq2548
[¿¼ÑÐ] 359Çóµ÷¼Á +5 θ¾·ÂÎÀÛÁË 2026-04-11 5/250 2026-04-11 19:55 by lbsjt
[¿¼ÑÐ] 085410-273Çóµ÷¼Á +6 X1999 2026-04-10 6/300 2026-04-11 10:32 by Delta2012
[¿¼ÑÐ] 293Çóµ÷¼Á +6 ÓÂÔ¶¿â°®314 2026-04-08 6/300 2026-04-11 10:08 by zhq0425
[ÂÛÎÄͶ¸å] mdpiСÐÞrvrʱ¼äËÄÎåÌìÁË 20+3 ¹þ¹þhigh 2026-04-08 5/250 2026-04-10 16:02 by ±±¾©À³ÒðÈóÉ«
[¿¼ÑÐ] Ò»Ö¾Ô¸»¦9£¬326ÉúÎïѧÇóÏà¹Ø×¨Òµµ÷¼Á +4 Áõīī 2026-04-09 4/200 2026-04-10 12:07 by pengliang8036
[¿¼ÑÐ] Ò»Ö¾Ô¸»ª¶«Ê¦·¶ÉúÎïѧ326·Ö£¬Çóµ÷¼Á +8 Áõīī 2026-04-09 8/400 2026-04-10 12:00 by pengliang8036
[¿¼ÑÐ] 292Çóµ÷¼Á +9 ЦЦԬ 2026-04-09 9/450 2026-04-10 10:05 by LHGeng
[¿¼ÑÐ] ³õÊÔ·Ö332£¬Ò»Ö¾Ô¸±¨¿¼Î÷±±¹¤Òµ´óѧ£¬ +11 ¹ÊÈË?? 2026-04-09 11/550 2026-04-09 21:54 by JineShine
[¿¼ÑÐ] Èí¼þ¹¤³ÌÇóµ÷¼Á22Èí¹¤296·ÖÇóµ÷¼Á£¬½ÓÊÜ¿çµ÷ +4 yangchen2017 2026-04-08 5/250 2026-04-08 21:56 by ÍÁľ˶ʿÕÐÉú
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û