GENERAL INFO
| Title: | /R_PhBpin/large_basis_sets C6F5-PhBpin |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/43370 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Jover Modrego, Jesús |
| Formula: | C8H4BF5O2 |
| 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 | n,n-DiMethylFormamide |
| Eps= 37.219000 | |
| Eps(inf)= 2.046330 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -982.134973651 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -982.1349737 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.4102 | 4.6363 | -2.1834 | 5.1411 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -87.1998 | -85.4517 | -98.6594 | -8.4577 | -2.8114 | -4.5547 |
Report data
This HTML file
