GENERAL INFO
| Title: | //gas_molsimps Ni_31a_20//gas_molsimps/Ni_31a_20 OOH//gas_molsimps/Ni_31a_20/OOH LS Ni_31a_20_OOH_LSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195653 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C28H21N5NiO4 |
| 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: | -1823.46473160 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1823.4647316 | Eh |
Spin
S^2
S**2 before annihilation = 1.7580Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.6012 | 4.6074 | 10.2267 | 11.3304 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -108.5178 | -170.8114 | -200.1775 | 19.2727 | -8.3262 | -10.1458 |
Report data
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