GENERAL INFO
| Title: | //b3lyp_molsimps Ru_oct_desorbed_1_ Ru_pbp_1_VAC_LSb3lyp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196020 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C28H18N6O4Ru |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 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: | -1801.30608300 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1801.306083 | Eh |
Spin
S^2
S**2 before annihilation = -0.0000Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0005 | 20.1795 | 2.7370 | 20.3643 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -106.9902 | -171.3656 | -300.6676 | 0.0004 | -0.0169 | 14.6940 |
Report data
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