GENERAL INFO
| Title: | //gas_molsimps Co_32a_32//gas_molsimps/Co_32a_32 OH//gas_molsimps/Co_32a_32/OH LS Co_32a_32_OH_LSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195957 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C21H15CoN6O3 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1508.65719272 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1508.6571927 | Eh |
Spin
S^2
S**2 before annihilation = -0.0000Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.4987 | 1.6468 | 4.3139 | 4.6444 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -146.1385 | -186.4799 | -166.8558 | -3.6778 | 16.0345 | -5.5955 |
Report data
This HTML file
