GENERAL INFO
| Title: | //gas_molsimps Ni_31a_2_//gas_molsimps/Ni_31a_2_ OH//gas_molsimps/Ni_31a_2_/OH LS Ni_31a_2_OH_LSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195645 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C32H25N6NiO |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 2 2 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1807.17651818 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1807.1765182 | Eh |
Spin
S^2
S**2 before annihilation = 0.8451Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.7866 | 1.8916 | -0.4463 | 3.3974 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -82.1708 | -147.8421 | -141.7887 | 18.8280 | -14.5144 | 13.2246 |
Report data
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