GENERAL INFO
| Title: | CO_2CH2F |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/446160 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Jesus, Jover |
| Formula: | C3H4F2O |
| 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: | -391.794630024 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -391.79463 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0764 | -0.1026 | -0.0634 | 0.1428 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -32.3470 | -37.3428 | -36.3262 | 6.5579 | 1.9839 | -2.6326 |
Report data
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