GENERAL INFO
| Title: | //gas_molsimps Ni_oct_desorbed_5_//gas_molsimps/Ni_oct_desorbed_5_ OH//gas_molsimps/Ni_oct_desorbed_5_/OH LS Ni_oct_desorbed_5_OH_LSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195620 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C26H19N4NiO5 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 0 2 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1766.78277129 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1766.7827713 | Eh |
Spin
S^2
S**2 before annihilation = 0.8476Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.5369 | -1.5846 | 11.5993 | 11.8075 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -147.7038 | -246.6163 | -194.5524 | 9.2942 | -8.6697 | 36.7460 |
Report data
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