GENERAL INFO
| Title: | /water/complexes aq-ohircoph32 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/14430 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | C 1 H 7 Ir 1 O 2 P 2 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | UFF |
| Solvent | Water |
| Eps= 78.355300 | |
| Eps(inf)= 1.777849 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -979.957259525 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -979.9572595 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.6505 | -0.6137 | -0.0037 | 1.7609 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -45.6782 | -82.7402 | -72.0052 | -7.2053 | -0.0046 | 0.0148 |
Report data
This HTML file
