GENERAL INFO
| Title: | //gas_molsimps Cr_oct_desorbed_4_//gas_molsimps/Cr_oct_desorbed_4_ OOH//gas_molsimps/Cr_oct_desorbed_4_/OOH HS Cr_oct_desorbed_4_OOH_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195785 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C30H21CrN4O6 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 0 4 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1912.69331182 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1912.6933118 | Eh |
Spin
S^2
S**2 before annihilation = 3.7934Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.2157 | 1.4344 | 13.4771 | 13.7331 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -167.6865 | -226.9169 | -258.2027 | -6.4975 | 3.2324 | 41.1316 |
Report data
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