GENERAL INFO
| Title: | /dispersion/Ru_2/o5 dispersion_Ru-2-O |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/193844 |
| Program: | Gaussian 09 EM64L-G09RevA.02 |
| Author: | Craig, Michael |
| Formula: | C 28 H 18 N 6 O 5 Ru 1 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 1 4 |
Full point group
| Full point group | C1 | NOp | 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | Water |
| Eps= 78.355300 | |
| Eps(inf)= 1.777849 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1876.45161390 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1876.4516139 | Eh |
Spin
Mulliken atomic spin densities
S^2
S**2 before annihilation = 3.7661Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.0011 | 7.3060 | 17.9108 | 19.3436 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -50.0031 | -247.2807 | -202.3591 | -0.0026 | -0.0041 | 14.4399 |
Report data
This HTML file
