GENERAL INFO
| Title: | //gas_molsimps Co_3a1_10//gas_molsimps/Co_3a1_10 VAC//gas_molsimps/Co_3a1_10/VAC HS Co_3a1_10_VAC_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195943 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C31H22CoN4O2 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 0 4 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1709.29086058 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1709.2908606 | Eh |
Spin
S^2
S**2 before annihilation = 3.7571Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 8.2348 | 0.8087 | -2.4973 | 8.6430 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -178.6679 | -185.6828 | -231.6053 | -0.5362 | 3.3406 | 0.7527 |
Report data
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