GENERAL INFO
| Title: | pom2_1 |
| Browse item: | https://iochem-bd.urv.es:443/browse/handle/100/397 |
| 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: | -5751.14738637 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -5751.1473864 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 43.7111 | -8.7373 | -6.3474 | 45.0254 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -1062.1389 | -870.4802 | -977.2360 | 79.7356 | -14.1651 | 71.4645 |
Report data
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