Title: | E001 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200465 |
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 |
Charge / Multiplicity: | 0 1 |
Full point group | C1 | NOp | 1 |
Model: | PCM |
Atomic radii | SMD-Coulomb. |
Solvent | TetraHydroFuran |
Eps= 7.425700 | |
Eps(inf)= 1.974025 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1040.76990682 | Eh |
Zero-point correction | 0.091830 | Eh |
Thermal correction to Energy | 0.105333 | Eh |
Thermal correction to Enthalpy | 0.106277 | Eh |
Thermal correction to Gibbs Free Energy | 0.049832 | Eh |
Sum of electronic and zero-point Energies | -1040.678077 | Eh |
Sum of electronic and thermal Energies | -1040.664574 | Eh |
Sum of electronic and thermal Enthalpies | -1040.663630 | Eh |
Sum of electronic and thermal Free Energies | -1040.720075 | Eh |