GENERAL INFO
| Title: | /Pd/BS2/PCF3_3 A3 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/69099 |
| Program: | Gaussian 16 ES64L-G16RevB.01 |
| Author: | Jover Modrego, Jesús |
| Formula: | C15H13BF9O3PPd |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | 1,4-Dioxane |
| Eps= 2.209900 | |
| Eps(inf)= 2.023222 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2198.81830872 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2198.8183087 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.1610 | 2.5526 | -0.6896 | 3.4149 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -192.5495 | -185.6294 | -187.0725 | 3.5519 | -7.9190 | -0.1516 |
Report data
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