GENERAL INFO
| Title: | //b3lyp_molsimps Ni_31a_19//b3lyp_molsimps/Ni_31a_19 OOH//b3lyp_molsimps/Ni_31a_19/OOH LS Ni_31a_19_OOH_LSb3lyp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196255 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C27H20N6NiO4 |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 1 2 |
Full point group
| Full point group | C1 | NOp | 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | Water |
| Eps= 78.355300 | |
| Eps(inf)= 1.777849 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1839.50185850 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1839.5018585 | Eh |
Spin
S^2
S**2 before annihilation = 1.6939Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.6258 | 8.3425 | 14.3218 | 16.7811 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -101.4691 | -164.8309 | -211.0932 | 23.5904 | -5.0675 | -14.5652 |
Report data
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