Title: | /Scaling_factors H2_(opt-freq)_-_M06-L_6-311++G(2d,2p)_No_solvation |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/308443 |
Program: | Gaussian 16 ES64L-G16RevC.01 |
Author: | Nicolaou, Michael |
Formula: | H2 |
Calculation type: | Geometry optimization Minimum |
Method(s): | RM06L |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Full point group | D*H | NOp | 8 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1.17205510537 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.0000 | 0.0000 | -0.0000 | 0.0000 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-2.0055 | -2.0055 | -1.4907 | -0.0000 | -0.0000 | 0.0000 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1.17205510537 | Eh |
Zero-point correction | 0.009847 | Eh |
Thermal correction to Energy | 0.012207 | Eh |
Thermal correction to Enthalpy | 0.013152 | Eh |
Thermal correction to Gibbs Free Energy | -0.001640 | Eh |
Sum of electronic and zero-point Energies | -1.162208 | Eh |
Sum of electronic and thermal Energies | -1.159848 | Eh |
Sum of electronic and thermal Enthalpies | -1.158904 | Eh |
Sum of electronic and thermal Free Energies | -1.173695 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.0000 | -0.0000 | -0.0000 | 0.0000 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-2.0055 | -2.0055 | -1.4907 | -0.0000 | -0.0000 | 0.0000 |