GENERAL INFO
| Title: | //gas_molsimps Ni_31a_28//gas_molsimps/Ni_31a_28 OH//gas_molsimps/Ni_31a_28/OH LS Ni_31a_28_OH_LSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195648 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C25H18N3NiO5 |
| 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: | -1673.33784223 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1673.3378422 | Eh |
Spin
S^2
S**2 before annihilation = 0.7987Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.5403 | 9.5872 | 1.2333 | 9.9944 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -138.7261 | -174.0536 | -240.8081 | -0.1237 | 1.3525 | -0.7997 |
Report data
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