GENERAL INFO
Title:
P_TPSSh
Browse item:
https://iochem.udg.edu:8443/browse/handle/100/536
Program:
Gaussian 09 AM64L-G09RevC.01
Author:
Stanczak, Agnieszka
Formula:
Calculation type:
Single point Structure
Method(s):
UTPSSh
ATOM INFO
Atomic coordinates [Å]
MOLECULAR INFO
Charge / Multiplicity:
JOB
|
Energies
Spin
Mulliken atomic spin densities
S^2
S**2 before annihilation =
0.7532
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-38.2818
139.7968
-273.5405
309.5691
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
29.9577
3830.5245
15334.1463
-1105.4295
2199.7208
-7968.8859
Report data
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