GENERAL INFO
| Title: | //b3lyp_molsimps Ru_oct_desorbed_3_ Ru_pbp_3_VAC_LSb3lyp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196014 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C25H17N5O4Ru |
| 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: | -1631.65038310 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1631.6503831 | Eh |
Spin
S^2
S**2 before annihilation = -0.0000Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.6649 | 0.3839 | 19.1918 | 19.5424 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -114.6551 | -280.1013 | -168.7883 | -1.9423 | 1.1564 | 0.9378 |
Report data
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