GENERAL INFO
| Title: | tfa_TZ |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/97342 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Solé Daura, Albert |
| Formula: | C2HF3O2 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | UFF |
| Solvent | Acetonitrile |
| Eps= 35.688000 | |
| Eps(inf)= 1.806874 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -527.011223880 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -527.0112239 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.1689 | -0.0671 | 1.6781 | 2.7431 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -43.8617 | -39.2357 | -31.5975 | 3.8760 | 3.6473 | -0.5321 |
Report data
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