GENERAL INFO
| Title: | //b3lyp_molsimps Ru_31a_20//b3lyp_molsimps/Ru_31a_20 OH//b3lyp_molsimps/Ru_31a_20/OH LS Ru_31a_20_OH_LSb3lyp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196148 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C28H21N5O3Ru |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 1 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: | -1672.97896599 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1672.978966 | Eh |
Spin
S^2
S**2 before annihilation = 0.7549Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -8.5534 | 8.8972 | 16.8699 | 20.9025 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -101.9233 | -175.3775 | -211.5766 | 34.8231 | -10.9680 | -16.3327 |
Report data
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