GENERAL INFO
| Title: | //gas_molsimps Ni_32a_34//gas_molsimps/Ni_32a_34 OH//gas_molsimps/Ni_32a_34/OH LS Ni_32a_34_OH_LSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195638 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C19H14N6NiO3 |
| 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: | -1455.83945552 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1455.8394555 | Eh |
Spin
S^2
S**2 before annihilation = 0.7993Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.5184 | 10.6703 | 4.9105 | 11.8438 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -96.7004 | -157.8226 | -137.2689 | 6.2342 | 18.6393 | -12.6417 |
Report data
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