Title: | 1-red-t |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/256547 |
Program: | Gaussian 16 ES64L-G16RevC.01 |
Author: | Kiriakidi, Sofia |
Formula: | H2Cl2MoO2 |
Calculation type: | Geometry optimization Minimum |
Method(s): | UB3PW91 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 3 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1139.92669520 | Eh |
Energy | Value | Units |
---|---|---|
SCF Done: | -1139.92669520 | Eh |
Zero-point correction | 0.030172 | Eh |
Thermal correction to Energy | 0.038462 | Eh |
Thermal correction to Enthalpy | 0.039406 | Eh |
Thermal correction to Gibbs Free Energy | -0.005359 | Eh |
Sum of electronic and zero-point Energies | -1139.896523 | Eh |
Sum of electronic and thermal Energies | -1139.888233 | Eh |
Sum of electronic and thermal Enthalpies | -1139.887289 | Eh |
Sum of electronic and thermal Free Energies | -1139.932054 | Eh |
Energy | Value | Units |
---|---|---|
SCF Done: | -1139.92669520 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1139.9266952 | Eh |
Energy | Value | Units |
---|---|---|
SCF Done: | -1139.92669520 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1139.9266952 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.1570 | 4.8365 | 3.9684 | 6.2582 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-67.6812 | -53.5745 | -54.4225 | 0.3756 | 0.1336 | 10.1966 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1139.92669520 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1139.9266952 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.1570 | 4.8365 | 3.9684 | 6.2581 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-67.6812 | -53.5745 | -54.4225 | 0.3756 | 0.1336 | 10.1966 |