GENERAL INFO
| Title: | //gas_molsimps Co_oct_desorbed_1_//gas_molsimps/Co_oct_desorbed_1_ OOH//gas_molsimps/Co_oct_desorbed_1_/OOH LS Co_oct_desorbed_1_OOH_LSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195884 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C28H19CoN6O6 |
| 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: | -2003.38743038 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2003.3874304 | Eh |
Spin
S^2
S**2 before annihilation = -0.0000Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.6334 | -2.7720 | 12.8877 | 13.6740 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -143.3622 | -269.0117 | -219.7232 | -21.7997 | 7.5793 | 17.4713 |
Report data
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