GENERAL INFO
| Title: | //b3lyp_molsimps Ru_32a_32//b3lyp_molsimps/Ru_32a_32 OH//b3lyp_molsimps/Ru_32a_32/OH LS Ru_32a_32_OH_LSb3lyp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196097 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C21H15N6O3Ru |
| 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: | -1457.50542375 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1457.5054238 | Eh |
Spin
S^2
S**2 before annihilation = 0.7557Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.2191 | 2.4524 | 7.1131 | 8.1837 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -134.4888 | -191.2990 | -171.4421 | -1.7761 | 21.3721 | -11.6904 |
Report data
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