GENERAL INFO
| Title: | //gas_molsimps Ni_32a_34//gas_molsimps/Ni_32a_34 OOH//gas_molsimps/Ni_32a_34/OOH HS Ni_32a_34_OOH_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195637 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C19H14N6NiO4 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 1 4 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1531.00812911 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1531.0081291 | Eh |
Spin
S^2
S**2 before annihilation = 3.7596Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.2612 | 9.5072 | 4.0669 | 10.3438 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -107.8787 | -157.0342 | -142.8908 | 7.4944 | 23.8097 | -7.8451 |
Report data
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