GENERAL INFO
| Title: | //gas_molsimps Ni_32a_31//gas_molsimps/Ni_32a_31 OOH//gas_molsimps/Ni_32a_31/OOH HS//gas_molsimps/Ni_32a_31/OOH/HS forw Ni_32a_31_OOH_HSb-f_3e-1gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195640 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C23H18N7NiO2 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 2 4 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1589.86055403 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1589.860554 | Eh |
Spin
S^2
S**2 before annihilation = 3.7593Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.0679 | 2.1146 | 1.0449 | 3.8698 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -98.4862 | -90.9659 | -147.3312 | 0.6671 | -23.7837 | 1.6994 |
Report data
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