Title: | C6F5Cl |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3645 |
Program: | Gaussian 16 EM64L-G16RevC.01 |
Author: | Iglesias-Reguant, Alex |
Formula: | C6ClF5 |
Calculation type: | Geometry optimization Minimum |
Method(s): | RMN15 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1187.33482878 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.2990 | 0.0001 | -0.0000 | 0.2990 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-73.9888 | -76.9420 | -68.3314 | 0.0001 | 0.0000 | 0.0000 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1187.33482878 | Eh |
Zero-point correction | 0.050891 | Eh |
Thermal correction to Energy | 0.060884 | Eh |
Thermal correction to Enthalpy | 0.061828 | Eh |
Thermal correction to Gibbs Free Energy | 0.014922 | Eh |
Sum of electronic and zero-point Energies | -1187.283938 | Eh |
Sum of electronic and thermal Energies | -1187.273945 | Eh |
Sum of electronic and thermal Enthalpies | -1187.273001 | Eh |
Sum of electronic and thermal Free Energies | -1187.319907 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.2990 | 0.0001 | -0.0000 | 0.2990 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-73.9888 | -76.9420 | -68.3314 | 0.0001 | 0.0000 | 0.0000 |