GENERAL INFO
| Title: | //b3lyp_molsimps Ru_31a_29//b3lyp_molsimps/Ru_31a_29 OOH//b3lyp_molsimps/Ru_31a_29/OOH LS Ru_31a_29_OOH_LSb3lyp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196129 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C21H16N3O6Ru |
| 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: | -1519.49016608 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1519.4901661 | Eh |
Spin
S^2
S**2 before annihilation = 0.7544Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -5.7358 | 10.3092 | 4.5176 | 12.6328 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -112.2623 | -166.2662 | -241.7006 | 2.2783 | 8.7465 | -3.0538 |
Report data
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