GENERAL INFO
| Title: | //gas_molsimps Ni_31a_24//gas_molsimps/Ni_31a_24 OOH//gas_molsimps/Ni_31a_24/OOH LS Ni_31a_24_OOH_LSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195650 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C21H18N4NiO4 |
| 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: | -1500.13635112 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1500.1363511 | Eh |
Spin
S^2
S**2 before annihilation = 1.7579Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.6122 | 7.4634 | 7.1931 | 10.3835 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -93.4696 | -152.6783 | -152.9996 | -7.3018 | -4.1701 | -5.2500 |
Report data
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