GENERAL INFO
| Title: | //gas_molsimps Ni_3a1_16//gas_molsimps/Ni_3a1_16 OH//gas_molsimps/Ni_3a1_16/OH LS Ni_3a1_16_OH_LSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195629 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C32H23N4NiO4 |
| 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: | -1922.65046472 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1922.6504647 | Eh |
Spin
S^2
S**2 before annihilation = 1.3230Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.3948 | 6.8666 | 2.9813 | 7.4962 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -176.8123 | -217.3691 | -240.4580 | 3.1438 | -0.0995 | 24.9901 |
Report data
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