Title: | /Scaling_factors F2_(opt-freq)_-_M06-2X_6-311++G(2d,2p)_No_solvation |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/308369 |
Program: | Gaussian 16 ES64L-G16RevC.01 |
Author: | Nicolaou, Michael |
Formula: | F2 |
Calculation type: | Geometry optimization Minimum |
Method(s): | RM062X |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Full point group | D*H | NOp | 8 |
Energy | Value | Units |
---|---|---|
SCF Done: | -199.502875019 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0000 | 0.0000 | 0.0000 | 0.0000 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-9.6532 | -9.6532 | -8.9471 | 0.0000 | 0.0000 | 0.0000 |
Energy | Value | Units |
---|---|---|
SCF Done: | -199.502875019 | Eh |
Zero-point correction | 0.002617 | Eh |
Thermal correction to Energy | 0.004998 | Eh |
Thermal correction to Enthalpy | 0.005942 | Eh |
Thermal correction to Gibbs Free Energy | -0.016957 | Eh |
Sum of electronic and zero-point Energies | -199.500258 | Eh |
Sum of electronic and thermal Energies | -199.497877 | Eh |
Sum of electronic and thermal Enthalpies | -199.496933 | Eh |
Sum of electronic and thermal Free Energies | -199.519832 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0000 | -0.0000 | -0.0000 | 0.0000 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-9.6532 | -9.6532 | -8.9471 | 0.0000 | 0.0000 | 0.0000 |