GENERAL INFO
| Title: | //gas_molsimps Ni_oct_desorbed_5_//gas_molsimps/Ni_oct_desorbed_5_ OOH//gas_molsimps/Ni_oct_desorbed_5_/OOH LS Ni_oct_desorbed_5_OOH_LSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195619 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C26H19N4NiO6 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 0 2 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1841.95710398 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1841.957104 | Eh |
Spin
S^2
S**2 before annihilation = 1.7572Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.1569 | 2.5768 | 10.5983 | 10.9082 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -162.9143 | -241.2523 | -201.9426 | 22.7733 | -9.2634 | 17.7728 |
Report data
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