GENERAL INFO
| Title: | //gas_molsimps Ni_31a_30//gas_molsimps/Ni_31a_30 OH//gas_molsimps/Ni_31a_30/OH LS Ni_31a_30_OH_LSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195642 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C17H14N3NiO5 |
| 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: | -1366.01748452 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1366.0174845 | Eh |
Spin
S^2
S**2 before annihilation = 0.8014Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -5.6291 | 6.9159 | -1.0602 | 8.9800 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -105.4829 | -140.4138 | -192.6072 | 0.4865 | -1.3943 | -17.7799 |
Report data
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