Title: | /Scaling_factors OH_(opt-freq)_-_M06-2X_6-311G_No_solvation |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/308300 |
Program: | Gaussian 16 ES64L-G16RevC.01 |
Author: | Nicolaou, Michael |
Formula: | HO |
Calculation type: | Geometry optimization Minimum |
Method(s): | UM062X |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 2 |
Full point group | C*V | NOp | 4 |
Energy | Value | Units |
---|---|---|
SCF Done: | -75.7014319516 | Eh |
Energy | Value | Units |
---|---|---|
SCF Done: | -75.7014319516 | Eh |
Zero-point correction | 0.008105 | Eh |
Thermal correction to Energy | 0.010466 | Eh |
Thermal correction to Enthalpy | 0.011410 | Eh |
Thermal correction to Gibbs Free Energy | -0.008846 | Eh |
Sum of electronic and zero-point Energies | -75.693327 | Eh |
Sum of electronic and thermal Energies | -75.690966 | Eh |
Sum of electronic and thermal Enthalpies | -75.690022 | Eh |
Sum of electronic and thermal Free Energies | -75.710278 | Eh |