GENERAL INFO
| Title: | //gas_molsimps Co_32a_32//gas_molsimps/Co_32a_32 OOH//gas_molsimps/Co_32a_32/OOH LS Co_32a_32_OOH_LSbgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195956 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C21H15CoN6O4 |
| 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: | -1583.80188218 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1583.8018822 | Eh |
Spin
S^2
S**2 before annihilation = -0.0000Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.5098 | 1.1050 | 6.4764 | 6.5897 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -149.2145 | -185.7065 | -182.1812 | -5.3461 | 17.3781 | -6.2826 |
Report data
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