GENERAL INFO
| Title: | //gas_molsimps Ni_31a_24//gas_molsimps/Ni_31a_24 OH//gas_molsimps/Ni_31a_24/OH LS Ni_31a_24_OH_LSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195651 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C21H18N4NiO3 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 1 2 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1424.97180249 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1424.9718025 | Eh |
Spin
S^2
S**2 before annihilation = 0.8044Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.4656 | 8.8165 | 7.3792 | 11.5065 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -86.2475 | -152.4059 | -145.6379 | -5.9287 | 0.3735 | -9.5015 |
Report data
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