Title: | 3-s |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/270690 |
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: | -1525.86198604 | Eh |
Energy | Value | Units |
---|---|---|
SCF Done: | -1525.86198604 | Eh |
Zero-point correction | 0.206478 | Eh |
Thermal correction to Energy | 0.223872 | Eh |
Thermal correction to Enthalpy | 0.224816 | Eh |
Thermal correction to Gibbs Free Energy | 0.161729 | Eh |
Sum of electronic and zero-point Energies | -1525.655509 | Eh |
Sum of electronic and thermal Energies | -1525.638114 | Eh |
Sum of electronic and thermal Enthalpies | -1525.637170 | Eh |
Sum of electronic and thermal Free Energies | -1525.700257 | Eh |
Energy | Value | Units |
---|---|---|
SCF Done: | -1525.86198604 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1525.861986 | Eh |
Energy | Value | Units |
---|---|---|
SCF Done: | -1525.86198604 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1525.861986 | Eh |
X | Y | Z | Total |
---|---|---|---|
-4.6738 | 0.3157 | -0.2476 | 4.6909 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-111.5356 | -105.8455 | -112.2404 | -8.1674 | 3.8922 | 0.8658 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1525.86198604 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1525.861986 | Eh |
X | Y | Z | Total |
---|---|---|---|
-4.6738 | 0.3157 | -0.2476 | 4.6909 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-111.5356 | -105.8455 | -112.2404 | -8.1674 | 3.8923 | 0.8658 |