GENERAL INFO
| Title: | //gas_molsimps Ni_3a1_16//gas_molsimps/Ni_3a1_16 OOH//gas_molsimps/Ni_3a1_16/OOH LS Ni_3a1_16_OOH_LSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195628 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C32H23N4NiO5 |
| 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: | -1997.81725539 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1997.8172554 | Eh |
Spin
S^2
S**2 before annihilation = 1.0973Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.7990 | 6.3063 | 0.9250 | 6.6228 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -179.6227 | -234.8125 | -238.8107 | 2.8089 | 4.5550 | 24.5113 |
Report data
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