GENERAL INFO
| Title: | //m06l_molsimps Ni_32a_34//m06l_molsimps/Ni_32a_34 OOH//m06l_molsimps/Ni_32a_34/OOH HS Ni_32a_34_OOH_HSm06l |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196667 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C19H14N6NiO4 |
| Calculation type: | Single point Structure |
| Method(s): | UM06L |
MOLECULAR INFO
| Charge / Multiplicity: | 1 4 |
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: | -1531.01431510 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1531.0143151 | Eh |
Spin
S^2
S**2 before annihilation = 3.7624Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.1350 | 13.3756 | 4.6072 | 14.1923 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -111.4146 | -165.9471 | -142.2785 | 12.0726 | 31.6279 | -9.3879 |
Report data
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