GENERAL INFO
| Title: | //gas_molsimps Ni_oct_desorbed_4_//gas_molsimps/Ni_oct_desorbed_4_ OH//gas_molsimps/Ni_oct_desorbed_4_/OH LS Ni_oct_desorbed_4_OH_LSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195623 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C30H21N4NiO5 |
| 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: | -1920.44283334 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1920.4428333 | Eh |
Spin
S^2
S**2 before annihilation = 0.8443Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0657 | 3.6973 | 10.4353 | 11.0711 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -161.9702 | -215.4554 | -257.8302 | -2.3979 | 3.1415 | 49.4441 |
Report data
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