GENERAL INFO
| Title: | //b3lyp_molsimps Ni_3a1_2_//b3lyp_molsimps/Ni_3a1_2_ VAC//b3lyp_molsimps/Ni_3a1_2_/VAC HS Ni_3a1_2_VAC_HSb3lyp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196197 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C32H24N6Ni |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 2 3 |
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: | -1731.54500851 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1731.5450085 | Eh |
Spin
S^2
S**2 before annihilation = 2.0051Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.6053 | 5.1367 | 2.7233 | 6.8411 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -118.0292 | -128.1654 | -147.6774 | -0.6783 | -0.7482 | -2.2229 |
Report data
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