GENERAL INFO
| Title: | //b3lyp_molsimps Ru_31a_24//b3lyp_molsimps/Ru_31a_24 VAC//b3lyp_molsimps/Ru_31a_24/VAC LS Ru_31a_24_VAC_LSb3lyp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196137 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C21H17N4O2Ru |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
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: | -1273.84908222 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1273.8490822 | Eh |
Spin
S^2
S**2 before annihilation = -0.0000Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.9277 | 15.7252 | 5.9324 | 16.9172 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -95.1244 | -172.8880 | -144.1219 | -18.5108 | -5.8897 | -15.4788 |
Report data
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