GENERAL INFO
| Title: | //gas_molsimps Ni_32a_31//gas_molsimps/Ni_32a_31 OH//gas_molsimps/Ni_32a_31/OH LS Ni_32a_31_OH_LSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195641 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C23H18N7NiO |
| 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: | -1514.71183726 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1514.7118373 | Eh |
Spin
S^2
S**2 before annihilation = 0.8108Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.5238 | -0.3976 | 2.0568 | 4.0995 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -87.0764 | -88.0002 | -144.7369 | 1.2982 | -18.0044 | 0.4594 |
Report data
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