GENERAL INFO
| Title: | TFA |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/68728 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Xie, Jiale |
| Formula: | C2HF3O2 |
| Calculation type: | Single point Structure |
| Method(s): | RM06 - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | HFIP |
| Eps= 16.700000 | |
| Eps(inf)= 1.625625 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -526.829946489 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -526.8299465 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.8569 | -1.6466 | 1.0120 | 2.6802 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -36.3607 | -43.6311 | -38.3614 | -1.4518 | -3.6580 | 2.6381 |
Report data
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