GENERAL INFO
| Title: | //gas_molsimps Co_31a_30//gas_molsimps/Co_31a_30 OH//gas_molsimps/Co_31a_30/OH LS Co_31a_30_OH_LSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195975 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C17H14CoN3O5 |
| 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: | -1341.83320479 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1341.8332048 | Eh |
Spin
S^2
S**2 before annihilation = -0.0000Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.1793 | 7.3271 | -0.0002 | 7.9871 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -104.1732 | -139.9292 | -191.1385 | -0.1758 | -1.2640 | -5.3544 |
Report data
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