GENERAL INFO
| Title: | //gas_molsimps Co_oct_desorbed_2_//gas_molsimps/Co_oct_desorbed_2_ OOH//gas_molsimps/Co_oct_desorbed_2_/OOH LS Co_oct_desorbed_2_OOH_LSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195881 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C29H20CoN5O6 |
| 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: | -1987.39186082 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1987.3918608 | Eh |
Spin
S^2
S**2 before annihilation = -0.0000Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 5.2393 | -4.2124 | 11.6115 | 13.4172 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -159.8187 | -269.5695 | -215.9702 | 13.9647 | -2.9229 | 20.2356 |
Report data
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