GENERAL INFO
| Title: | /dispersion/Ru_3/Eo5 dispersion_Ru-3-O5-disp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/193832 |
| Program: | Gaussian 09 EM64L-G09RevA.02 |
| Author: | Craig, Michael |
| Formula: | C 24 H 20 N 4 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: | -1615.74553820 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1615.7455382 | Eh |
Spin
Mulliken atomic spin densities
S^2
S**2 before annihilation = 3.7646Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.6960 | 13.4111 | 18.1644 | 22.8793 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -95.9551 | -232.1453 | -160.4554 | -0.2576 | 0.5462 | 11.6999 |
Report data
This HTML file
