GENERAL INFO
| Title: | //gas_molsimps Co_31a_24//gas_molsimps/Co_31a_24 VAC//gas_molsimps/Co_31a_24/VAC HS Co_31a_24_VAC_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195979 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C21H17CoN4O2 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 1 4 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1324.97284001 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1324.97284 | Eh |
Spin
S^2
S**2 before annihilation = 3.7560Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.0116 | 11.2236 | 0.5902 | 11.2845 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -79.8487 | -157.9814 | -128.1594 | -7.0365 | -1.7835 | 1.2817 |
Report data
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