Title: | ts-23-s |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/270691 |
Program: | Gaussian 16 ES64L-G16RevC.01 |
Author: | Kiriakidi, Sofia |
Formula: | C6H14Cl2MoO4 |
Calculation type: | Geometry optimization Minimum |
Method(s): | UB3PW91 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1525.81261912 | Eh |
Energy | Value | Units |
---|---|---|
SCF Done: | -1525.81261912 | Eh |
Zero-point correction | 0.202468 | Eh |
Thermal correction to Energy | 0.219548 | Eh |
Thermal correction to Enthalpy | 0.220492 | Eh |
Thermal correction to Gibbs Free Energy | 0.157688 | Eh |
Sum of electronic and zero-point Energies | -1525.610151 | Eh |
Sum of electronic and thermal Energies | -1525.593071 | Eh |
Sum of electronic and thermal Enthalpies | -1525.592127 | Eh |
Sum of electronic and thermal Free Energies | -1525.654931 | Eh |
Energy | Value | Units |
---|---|---|
SCF Done: | -1525.81261912 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1525.8126191 | Eh |
Energy | Value | Units |
---|---|---|
SCF Done: | -1525.81261912 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1525.8126191 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.3761 | 1.7101 | 0.1466 | 2.1999 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-113.4400 | -111.3058 | -110.9856 | 5.3495 | 5.2873 | -1.0191 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1525.81261912 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1525.8126191 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.3761 | 1.7101 | 0.1466 | 2.1999 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-113.4401 | -111.3058 | -110.9856 | 5.3495 | 5.2873 | -1.0191 |