Title: | ts-23-prw-s |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280461 |
Program: | Gaussian 16 ES64L-G16RevC.01 |
Author: | Kiriakidi, Sofia |
Formula: | C6H16Cl2MoO5 |
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: | -1602.19391790 | Eh |
Energy | Value | Units |
---|---|---|
SCF Done: | -1602.19391790 | Eh |
Zero-point correction | 0.229058 | Eh |
Thermal correction to Energy | 0.247057 | Eh |
Thermal correction to Enthalpy | 0.248001 | Eh |
Thermal correction to Gibbs Free Energy | 0.184707 | Eh |
Sum of electronic and zero-point Energies | -1601.964860 | Eh |
Sum of electronic and thermal Energies | -1601.946861 | Eh |
Sum of electronic and thermal Enthalpies | -1601.945917 | Eh |
Sum of electronic and thermal Free Energies | -1602.009210 | Eh |
Energy | Value | Units |
---|---|---|
SCF Done: | -1602.19391790 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1602.1939179 | Eh |
Energy | Value | Units |
---|---|---|
SCF Done: | -1602.19391790 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1602.1939179 | Eh |
X | Y | Z | Total |
---|---|---|---|
-10.4561 | 4.2863 | -1.2293 | 11.3672 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-115.0120 | -100.9737 | -120.6766 | 2.9044 | 0.6085 | 6.0493 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1602.19391790 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1602.1939179 | Eh |
X | Y | Z | Total |
---|---|---|---|
-10.4561 | 4.2863 | -1.2293 | 11.3672 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-115.0120 | -100.9737 | -120.6766 | 2.9044 | 0.6085 | 6.0493 |