GENERAL INFO
| Title: | /Pd/BS2/NHC_CF3 RETS |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/69073 |
| Program: | Gaussian 16 ES64L-G16RevB.01 |
| Author: | Jover Modrego, Jesús |
| Formula: | C17H12F6N2Pd |
| 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: | -1492.11963712 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1492.1196371 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -7.2044 | -1.3623 | -0.4724 | 7.3472 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -130.4936 | -164.2557 | -156.6360 | -1.0850 | 2.6723 | -2.5592 |
Report data
This HTML file
