GENERAL INFO
| Title: | /cm5 mFPhI |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/43294 |
| Program: | Gaussian 09 AS64L-G09RevD.01 |
| Author: | Jover Modrego, Jesús |
| Formula: | C6H4FI |
| 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 | n,n-DiMethylFormamide |
| Eps= 37.219000 | |
| Eps(inf)= 2.046330 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -626.792876909 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -626.7928769 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.5307 | 1.9317 | 0.2857 | 2.0235 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -64.7882 | -63.0024 | -70.3812 | -4.2735 | -0.6757 | 0.9827 |
Report data
This HTML file
