GENERAL INFO
| Title: | E002 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200464 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | von Wolff, Niklas |
| Formula: | C5H3F7O2 |
| Calculation type: | Geometry optimization Minimum |
| Method(s): | RM06L - Grimme-D3 |
| Temperature | 298.150 K |
| Pressure | 1.00000 atm |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | TetraHydroFuran |
| Eps= 7.425700 | |
| Eps(inf)= 1.974025 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1040.76990791 | Eh |
| Zero-point correction | 0.091837 | Eh |
| Thermal correction to Energy | 0.105335 | Eh |
| Thermal correction to Enthalpy | 0.106279 | Eh |
| Thermal correction to Gibbs Free Energy | 0.049864 | Eh |
| Sum of electronic and zero-point Energies | -1040.678071 | Eh |
| Sum of electronic and thermal Energies | -1040.664573 | Eh |
| Sum of electronic and thermal Enthalpies | -1040.663629 | Eh |
| Sum of electronic and thermal Free Energies | -1040.720044 | Eh |
IR spectrum
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