GENERAL INFO
| Title: | //tpssh_molsimps Ru_3a1_15//tpssh_molsimps/Ru_3a1_15 OOH//tpssh_molsimps/Ru_3a1_15/OOH LS Ru_3a1_15_OOH_LS |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/197141 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C27H20N5O5Ru |
| Calculation type: | Single point Structure |
| Method(s): |
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: | -1784.87223807 | Eh |
Spin
S^2
S**2 before annihilation = 0.7565Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -4.1753 | 17.5862 | 5.9605 | 19.0325 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -129.6507 | -191.8014 | -241.8856 | -12.2991 | -1.4184 | -11.3165 |
Report data
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