GENERAL INFO
| Title: | pom2_2 |
| Browse item: | https://iochem-bd.urv.es:443/browse/handle/100/405 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Sole, Albert |
| Formula: | C34H29N2O43PSnW11 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | -4 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | UFF |
| Solvent | Acetonitrile |
| Eps= 35.688000 | |
| Eps(inf)= 1.806874 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -5751.14416347 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -5751.1441635 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 40.0072 | -36.4788 | 2.7440 | 54.2108 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -1057.6195 | -1007.3689 | -1029.3597 | 43.5285 | 41.7506 | 82.3619 |
Report data
This HTML file
