Title: | /Geom_Opt Cl• |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/79494 |
Program: | Gaussian 16 AM64L-G16RevA.03 |
Author: | Sharma, Akhilesh Kumar |
Formula: | Cl |
Calculation type: | Geometry optimization Minimum |
Method(s): | UB3LYP - Grimme-D3(BJ) |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 2 |
Full point group | OH | NOp | 48 |
Model: | PCM |
Atomic radii | SMD-Coulomb. |
Solvent | TetraHydroFuran |
Eps= 7.425700 | |
Eps(inf)= 1.974025 |
Energy | Value | Units |
---|---|---|
SCF Done: | -460.135235547 | Eh |
Energy | Value | Units |
---|---|---|
SCF Done: | -460.135235547 | Eh |
Zero-point correction | 0.000000 | Eh |
Thermal correction to Energy | 0.001416 | Eh |
Thermal correction to Enthalpy | 0.002360 | Eh |
Thermal correction to Gibbs Free Energy | -0.015677 | Eh |
Sum of electronic and zero-point Energies | -460.135236 | Eh |
Sum of electronic and thermal Energies | -460.133819 | Eh |
Sum of electronic and thermal Enthalpies | -460.132875 | Eh |
Sum of electronic and thermal Free Energies | -460.150913 | Eh |