Title: | 000111019 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/88697 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 3 H 4 Cl 2 O 1 |
Calculation type: | Geometry optimization Minimum |
Method(s): | RPBEPBE |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1111.65437541 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.3744 | 2.6561 | -0.1756 | 2.9958 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-54.3262 | -50.2624 | -47.7734 | 2.1479 | 1.0338 | 1.2070 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1111.65436978 | Eh |
Zero-point correction | 0.065086 | Eh |
Thermal correction to Energy | 0.072138 | Eh |
Thermal correction to Enthalpy | 0.073082 | Eh |
Thermal correction to Gibbs Free Energy | 0.032589 | Eh |
Sum of electronic and zero-point Energies | -1111.589284 | Eh |
Sum of electronic and thermal Energies | -1111.582232 | Eh |
Sum of electronic and thermal Enthalpies | -1111.581287 | Eh |
Sum of electronic and thermal Free Energies | -1111.621781 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.5551 | 2.9192 | -0.3800 | 2.9957 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-55.2280 | -49.3685 | -48.0409 | 0.5780 | 0.4107 | 1.8606 |