GENERAL INFO
| Title: | //gas_molsimps Co_31a_30//gas_molsimps/Co_31a_30 VAC//gas_molsimps/Co_31a_30/VAC HS Co_31a_30_VAC_HSbgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195973 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C17H13CoN3O4 |
| 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: | -1266.01759793 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1266.0175979 | Eh |
Spin
S^2
S**2 before annihilation = 3.7568Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 7.2184 | 6.2114 | -2.4078 | 9.8227 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -102.0974 | -130.6551 | -188.6073 | -7.9258 | 2.1251 | -17.2435 |
Report data
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