GENERAL INFO
| Title: | //b3lyp_molsimps Ni_3a1_16//b3lyp_molsimps/Ni_3a1_16 OOH//b3lyp_molsimps/Ni_3a1_16/OOH LS Ni_3a1_16_OOH_LSb3lyp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196225 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C32H23N4NiO5 |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 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: | -1997.81728274 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1997.8172827 | Eh |
Spin
S^2
S**2 before annihilation = 1.0971Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.2580 | 12.4454 | 3.2703 | 13.0645 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -152.1609 | -230.5474 | -234.1716 | 3.5356 | 6.3728 | 38.0469 |
Report data
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