GENERAL INFO
| Title: | //gas_molsimps Co_3a1_27//gas_molsimps/Co_3a1_27 OH//gas_molsimps/Co_3a1_27/OH LS Co_3a1_27_OH_LSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195915 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C20H15CoN4O5 |
| 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: | -1511.48857692 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1511.4885769 | Eh |
Spin
S^2
S**2 before annihilation = -0.0000Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.1769 | 4.5368 | 0.4479 | 5.5566 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -101.6914 | -158.8431 | -213.2686 | -4.9355 | 14.6176 | 3.5159 |
Report data
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