GENERAL INFO
| Title: | //b3lyp_molsimps Ni_oct_desorbed_5_//b3lyp_molsimps/Ni_oct_desorbed_5_ OH//b3lyp_molsimps/Ni_oct_desorbed_5_/OH LS Ni_oct_desorbed_5_OH_LSb3lyp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196184 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C26H19N4NiO5 |
| 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: | -1766.83720592 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1766.8372059 | Eh |
Spin
S^2
S**2 before annihilation = 0.7868Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -4.0055 | -0.9776 | 21.1732 | 21.5709 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -123.3886 | -261.0766 | -186.8204 | 13.0318 | -14.3001 | 50.7313 |
Report data
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