GENERAL INFO
| Title: | Ru-7-OH |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/193554 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C 27 H 20 N 5 O 5 Ru 1 |
| Calculation type: | Geometry optimization Minimum |
| Method(s): | UTPSSh |
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: | -1784.98083269 | Eh |
Spin
S^2
S**2 before annihilation = 0.7545Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 31.0003 | 9.1678 | 18.0331 | 37.0171 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -394.1458 | -158.8082 | -191.9723 | -18.1412 | 22.9598 | -13.2527 |
Report data
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