GENERAL INFO
| Title: | _Ru(bpy)3_2+_triplet |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/17770 |
| 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: | 2 3 |
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: | -1580.35336940 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1580.3533694 | Eh |
Spin
S^2
S**2 before annihilation = 2.0108Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 7.6710 | 6.9707 | -0.0715 | 10.3653 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -139.0166 | -137.4622 | -166.1722 | -12.5012 | 8.5643 | -9.3629 |
Report data
This HTML file
