Title: | 1-red-t-no-water |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/304832 |
Program: | Gaussian 16 ES64L-G16RevC.01 |
Author: | Kiriakidi, Sofia |
Formula: | Cl2MoO |
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: | -1063.56198164 | Eh |
Energy | Value | Units |
---|---|---|
SCF Done: | -1063.56198164 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1063.5619816 | Eh |
Energy | Value | Units |
---|---|---|
SCF Done: | -1063.56198164 | Eh |
Zero-point correction | 0.004954 | Eh |
Thermal correction to Energy | 0.010612 | Eh |
Thermal correction to Enthalpy | 0.011556 | Eh |
Thermal correction to Gibbs Free Energy | -0.028342 | Eh |
Sum of electronic and zero-point Energies | -1063.557027 | Eh |
Sum of electronic and thermal Energies | -1063.551370 | Eh |
Sum of electronic and thermal Enthalpies | -1063.550425 | Eh |
Sum of electronic and thermal Free Energies | -1063.590323 | Eh |
Energy | Value | Units |
---|---|---|
SCF Done: | -1063.56198164 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1063.5619816 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0003 | 0.1903 | -0.0972 | 0.2137 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-59.5068 | -56.4801 | -49.7377 | 0.0006 | -0.0000 | -0.0530 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1063.56198164 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1063.5619816 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0003 | 0.1903 | -0.0972 | 0.2137 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-59.5068 | -56.4801 | -49.7377 | 0.0006 | -0.0000 | -0.0530 |