GENERAL INFO
| Title: | //gas_molsimps Ni_31a_2_//gas_molsimps/Ni_31a_2_ OOH//gas_molsimps/Ni_31a_2_/OOH LS Ni_31a_2_OOH_LSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195644 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C32H25N6NiO2 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 2 2 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1882.33741087 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1882.3374109 | Eh |
Spin
S^2
S**2 before annihilation = 1.7020Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.2953 | -2.1248 | -0.8719 | 2.3156 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -94.1105 | -139.2441 | -144.3580 | -17.3350 | -5.0566 | -0.4804 |
Report data
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