GENERAL INFO
| Title: | //gas_molsimps Co_31a_24//gas_molsimps/Co_31a_24 OOH//gas_molsimps/Co_31a_24/OOH LS Co_31a_24_OOH_LSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195980 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C21H18CoN4O4 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1475.93250482 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1475.9325048 | Eh |
Spin
S^2
S**2 before annihilation = -0.0000Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.2168 | 7.7661 | 7.2139 | 10.6693 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -96.1717 | -151.7155 | -149.8105 | -6.9184 | -7.3161 | -1.8742 |
Report data
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