GENERAL INFO
| Title: | /Cu/BS2/PCF3_3 OATS |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/68931 |
| Program: | Gaussian 09 ES64L-G09RevD.01 |
| Author: | Jover Modrego, Jesús |
| Formula: | C15H10BrCuF9P |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | 1,4-Dioxane |
| Eps= 2.209900 | |
| Eps(inf)= 2.023222 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -6032.98108794 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -6032.9810879 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.1703 | 2.8010 | 0.5228 | 2.8544 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -183.4680 | -171.2527 | -181.6001 | -3.6142 | 1.0097 | 7.1162 |
Report data
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