GENERAL INFO
| Title: | //m06l_molsimps Ru_3a1_16//m06l_molsimps/Ru_3a1_16 OH//m06l_molsimps/Ru_3a1_16/OH LS Ru_3a1_16_OH_LSm06l |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196609 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C32H23N4O4Ru |
| Calculation type: | Single point Structure |
| Method(s): | UM06L |
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: | -1847.14735272 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1847.1473527 | Eh |
Spin
S^2
S**2 before annihilation = 0.7572Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.6527 | 12.1284 | 3.3930 | 12.7021 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -157.1659 | -224.6297 | -243.5561 | 1.6901 | -8.5280 | 35.9528 |
Report data
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