GENERAL INFO
| Title: | //gas_molsimps Ni_31a_28//gas_molsimps/Ni_31a_28 OOH//gas_molsimps/Ni_31a_28/OOH LS Ni_31a_28_OOH_LSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195647 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C25H18N3NiO6 |
| 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: | -1748.48957235 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1748.4895723 | Eh |
Spin
S^2
S**2 before annihilation = 1.0591Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.3574 | 8.9020 | -0.6131 | 9.5338 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -149.4710 | -177.6988 | -240.9900 | 0.8931 | 1.4494 | 3.0988 |
Report data
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