GENERAL INFO
| Title: | //m06l_molsimps Ni_3a1_17//m06l_molsimps/Ni_3a1_17 OOH//m06l_molsimps/Ni_3a1_17/OOH LS Ni_3a1_17_OOH_LSm06l |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196613 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C28H21N4NiO5 |
| Calculation type: | Single point Structure |
| Method(s): | UM06L |
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: | -1844.05987336 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1844.0598734 | Eh |
Spin
S^2
S**2 before annihilation = 1.7554Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.7076 | 7.1868 | 6.2153 | 9.8798 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -157.7318 | -228.2883 | -200.1212 | 26.2722 | -6.2453 | 18.3543 |
Report data
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