GENERAL INFO
| Title: | //gas_molsimps Co_31a_30//gas_molsimps/Co_31a_30 OOH//gas_molsimps/Co_31a_30/OOH LS Co_31a_30_OOH_LSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195974 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C17H14CoN3O6 |
| 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: | -1416.97348944 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1416.9734894 | Eh |
Spin
S^2
S**2 before annihilation = -0.0000Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 5.6661 | 7.4016 | -0.2980 | 9.3262 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -107.9629 | -145.9743 | -194.6971 | -6.7335 | 0.1888 | -0.2935 |
Report data
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