金虫 (小有名气)
上帝的指纹
|
[交流]
【求助】在高斯输出的文件out中,如何找出基态的极化率已有1人参与
如题,小女子在优化几何构型中加了关键字polar 之后,依然找不到极化率,请各位高手帮忙啊
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.2508 Y= 0.8095 Z= 0.3752 Tot= 0.9268
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -126.5983 YY= -122.1247 ZZ= -126.3605
XY= 4.4063 XZ= -1.9168 YZ= 1.4103
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -1.5705 YY= 2.9031 ZZ= -1.3326
XY= 4.4063 XZ= -1.9168 YZ= 1.4103
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 65.7211 YYY= 45.1490 ZZZ= -0.0283 XYY= -21.5267
XXY= 22.6593 XXZ= -0.6468 XZZ= -2.6774 YZZ= 7.2708
YYZ= 14.8791 XYZ= -15.0039
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -5135.0103 YYYY= -4159.9372 ZZZZ= -857.6696 XXXY= 227.0560
XXXZ= -0.2556 YYYX= -68.3888 YYYZ= 68.2436 ZZZX= -38.5917
ZZZY= 13.4980 XXYY= -1685.2512 XXZZ= -1002.7159 YYZZ= -887.8937
XXYZ= 17.5860 YYXZ= -26.7474 ZZXY= -3.8672
N-N= 1.722380271750D+03 E-N=-7.029777221721D+03 KE= 1.518458007384D+03
Orbital energies and kinetic energies (alpha):
1 2
76 (A)--O -0.30316 1.73403
77 (A)--O -0.29515 1.53884
78 (A)--O -0.29349 1.53827
79 (A)--O -0.26475 1.30658
80 (A)--O -0.26065 1.30394
81 (A)--V 0.00004 1.52885
82 (A)--V 0.00473 1.52403
83 (A)--V 0.07855 1.41072
84 (A)--V 0.07968 1.40697
85 (A)--V 0.08446 1.39205
Total kinetic energy from orbitals= 1.518458007384D+03
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Fri Sep 10 16:47:36 2010, MaxMem= 104857600 cpu: 6.0
(Enter d:\program files\g03\l9999.exe) |
» 猜你喜欢
» 本主题相关价值贴推荐,对您同样有帮助:
|