GENERAL INFO
| Title: | //gas_molsimps Co_32a_31//gas_molsimps/Co_32a_31 OOH//gas_molsimps/Co_32a_31/OOH LS Co_32a_31_OOH_LSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195959 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C23H18CoN7O2 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 2 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1565.66726639 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1565.6672664 | Eh |
Spin
S^2
S**2 before annihilation = -0.0000Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.9797 | -0.6837 | 2.9111 | 3.5863 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -100.6600 | -89.5720 | -149.0491 | 0.5319 | 26.7443 | 2.7785 |
Report data
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