GENERAL INFO
| Title: | //gas_molsimps Co_31a_19//gas_molsimps/Co_31a_19 OOH//gas_molsimps/Co_31a_19/OOH LS Co_31a_19_OOH_LSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195989 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C27H20CoN6O4 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1815.26215596 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1815.262156 | Eh |
Spin
S^2
S**2 before annihilation = -0.0000Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.7711 | 7.5359 | 7.9971 | 11.6174 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -106.5877 | -165.1373 | -201.7490 | 18.0588 | -1.3987 | -6.5701 |
Report data
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