Title: | /Scaling_factors OH_(opt-freq)_-_M06-2X_6-311++G(2d,2p)_No_solvation |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/308360 |
Program: | Gaussian 16 EM64L-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: | -75.7284516880 | Eh |
Energy | Value | Units |
---|---|---|
SCF Done: | -75.7284516880 | Eh |
Zero-point correction | 0.008639 | Eh |
Thermal correction to Energy | 0.010999 | Eh |
Thermal correction to Enthalpy | 0.011943 | Eh |
Thermal correction to Gibbs Free Energy | -0.008280 | Eh |
Sum of electronic and zero-point Energies | -75.719813 | Eh |
Sum of electronic and thermal Energies | -75.717452 | Eh |
Sum of electronic and thermal Enthalpies | -75.716508 | Eh |
Sum of electronic and thermal Free Energies | -75.736732 | Eh |