GENERAL INFO
| Title: | //b3lyp_molsimps Ru_31a_9_//b3lyp_molsimps/Ru_31a_9_ OOH//b3lyp_molsimps/Ru_31a_9_/OOH LS Ru_31a_9_OOH_LSb3lyp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196102 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C26H20N5O4Ru |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 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: | -1671.41370046 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1671.4137005 | Eh |
Spin
S^2
S**2 before annihilation = 0.7550Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.7532 | 4.2054 | 15.9881 | 16.7596 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -112.6201 | -206.9412 | -218.8871 | 2.0655 | 1.2814 | 0.2102 |
Report data
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