GENERAL INFO
| Title: | CO_2CF3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/446157 |
| Program: | Gaussian 16 ES64L-G16RevB.01 |
| Author: | Jesus, Jover |
| Formula: | C3F6O |
| 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: | -788.937564873 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -788.9375649 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.2779 | 0.3690 | 0.1994 | 0.5032 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -57.2122 | -55.2670 | -52.5116 | 3.2131 | 0.2102 | -1.0803 |
Report data
This HTML file
