Title: | 000110944 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/88745 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 4 H 6 Cl 2 |
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: | -1075.73565063 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.6817 | -2.8507 | -0.8944 | 3.0645 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-49.3280 | -49.0168 | -51.7301 | -0.2248 | 4.1179 | -1.5096 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1075.73567598 | Eh |
Zero-point correction | 0.088491 | Eh |
Thermal correction to Energy | 0.095733 | Eh |
Thermal correction to Enthalpy | 0.096677 | Eh |
Thermal correction to Gibbs Free Energy | 0.056213 | Eh |
Sum of electronic and zero-point Energies | -1075.647185 | Eh |
Sum of electronic and thermal Energies | -1075.639943 | Eh |
Sum of electronic and thermal Enthalpies | -1075.638999 | Eh |
Sum of electronic and thermal Free Energies | -1075.679463 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.5989 | 1.3859 | 2.6667 | 3.0645 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-51.9073 | -46.6646 | -49.9439 | 2.7285 | -2.5772 | 0.9858 |