Title: | /Scaling_factors OH_(opt-freq)_-_M06-L_6-311++G(2d,2p)_No_solvation |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/308435 |
Program: | Gaussian 16 ES64L-G16RevC.01 |
Author: | Nicolaou, Michael |
Formula: | HO |
Calculation type: | Geometry optimization Minimum |
Method(s): | UM06L |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 2 |
Full point group | C*V | NOp | 4 |
Energy | Value | Units |
---|---|---|
SCF Done: | -75.7496079686 | Eh |
Energy | Value | Units |
---|---|---|
SCF Done: | -75.7496079686 | Eh |
Zero-point correction | 0.008531 | Eh |
Thermal correction to Energy | 0.010892 | Eh |
Thermal correction to Enthalpy | 0.011836 | Eh |
Thermal correction to Gibbs Free Energy | -0.008388 | Eh |
Sum of electronic and zero-point Energies | -75.741077 | Eh |
Sum of electronic and thermal Energies | -75.738716 | Eh |
Sum of electronic and thermal Enthalpies | -75.737772 | Eh |
Sum of electronic and thermal Free Energies | -75.757996 | Eh |