Title: | ts-71-s |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/256528 |
Program: | Gaussian 16 ES64L-G16RevC.01 |
Author: | Kiriakidi, Sofia |
Formula: | C6H7Cl2MoNO4 |
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: | -1576.19688131 | Eh |
Energy | Value | Units |
---|---|---|
SCF Done: | -1576.19688131 | Eh |
Zero-point correction | 0.133611 | Eh |
Thermal correction to Energy | 0.148602 | Eh |
Thermal correction to Enthalpy | 0.149546 | Eh |
Thermal correction to Gibbs Free Energy | 0.089810 | Eh |
Sum of electronic and zero-point Energies | -1576.063271 | Eh |
Sum of electronic and thermal Energies | -1576.048280 | Eh |
Sum of electronic and thermal Enthalpies | -1576.047335 | Eh |
Sum of electronic and thermal Free Energies | -1576.107071 | Eh |
Energy | Value | Units |
---|---|---|
SCF Done: | -1576.19688131 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1576.1968813 | Eh |
Energy | Value | Units |
---|---|---|
SCF Done: | -1576.19688131 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1576.1968813 | Eh |
X | Y | Z | Total |
---|---|---|---|
5.6680 | 2.8021 | 1.3845 | 6.4727 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-96.9554 | -100.6594 | -115.6975 | -4.1045 | -3.6412 | 1.9262 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1576.19688131 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1576.1968813 | Eh |
X | Y | Z | Total |
---|---|---|---|
5.6680 | 2.8021 | 1.3845 | 6.4726 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-96.9554 | -100.6594 | -115.6975 | -4.1045 | -3.6412 | 1.9262 |