GENERAL INFO
| Title: | _Ru(bpy)3_+_doublet |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/17769 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Fondevila, Adiran J. De Aguirre |
| Formula: | C30H24N6Ru |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 1 2 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | Acetone |
| Eps= 20.493000 | |
| Eps(inf)= 1.846337 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1580.53290328 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1580.5329033 | Eh |
Spin
S^2
S**2 before annihilation = 0.7587Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.0046 | -9.6992 | 0.0714 | 9.9044 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -159.6702 | -184.5854 | -182.6309 | 6.2258 | -9.9701 | -2.2613 |
Report data
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