Title: | ts-89-s |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/256527 |
Program: | Gaussian 16 ES64L-G16RevC.01 |
Author: | Kiriakidi, Sofia |
Formula: | C6H7Cl2MoNO3 |
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: | -1501.07237764 | Eh |
Energy | Value | Units |
---|---|---|
SCF Done: | -1501.07237764 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1501.0723776 | Eh |
Energy | Value | Units |
---|---|---|
SCF Done: | -1501.07237764 | Eh |
Zero-point correction | 0.128485 | Eh |
Thermal correction to Energy | 0.143135 | Eh |
Thermal correction to Enthalpy | 0.144079 | Eh |
Thermal correction to Gibbs Free Energy | 0.085181 | Eh |
Sum of electronic and zero-point Energies | -1500.943892 | Eh |
Sum of electronic and thermal Energies | -1500.929242 | Eh |
Sum of electronic and thermal Enthalpies | -1500.928298 | Eh |
Sum of electronic and thermal Free Energies | -1500.987197 | Eh |
Energy | Value | Units |
---|---|---|
SCF Done: | -1501.07237764 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1501.0723776 | Eh |
X | Y | Z | Total |
---|---|---|---|
7.1296 | -1.6098 | -5.5631 | 9.1853 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-87.3714 | -108.7430 | -97.4625 | 0.4497 | 8.4321 | 4.5979 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1501.07237764 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1501.0723776 | Eh |
X | Y | Z | Total |
---|---|---|---|
7.1296 | -1.6098 | -5.5631 | 9.1853 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-87.3714 | -108.7430 | -97.4625 | 0.4497 | 8.4321 | 4.5979 |