GENERAL INFO
| Title: | //gas_molsimps Co_oct_desorbed_4_//gas_molsimps/Co_oct_desorbed_4_ OOH//gas_molsimps/Co_oct_desorbed_4_/OOH LS Co_oct_desorbed_4_OOH_LSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195875 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C30H21CoN4O6 |
| 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: | -1971.37056980 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1971.3705698 | Eh |
Spin
S^2
S**2 before annihilation = -0.0000Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.2309 | 0.9651 | 13.0671 | 13.1047 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -171.0517 | -221.2960 | -257.3647 | -3.6127 | 0.0180 | 46.0929 |
Report data
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