GENERAL INFO
| Title: | //gas_molsimps Ni_oct_desorbed_4_//gas_molsimps/Ni_oct_desorbed_4_ OOH//gas_molsimps/Ni_oct_desorbed_4_/OOH LS Ni_oct_desorbed_4_OOH_LS-cartesiangas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195622 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C30H21N4NiO6 |
| 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: | -1995.61886746 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1995.6188675 | Eh |
Spin
S^2
S**2 before annihilation = 1.7593Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.3753 | 10.7321 | 7.3716 | 13.0923 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -167.5906 | -228.1897 | -258.5621 | -2.3030 | 5.1414 | 27.6118 |
Report data
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