Title: | 000109869 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/84903 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 7 H 4 Cl 4 |
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: | -2108.67659470 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.6014 | -2.0670 | -0.0013 | 2.6148 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-91.4915 | -90.2717 | -94.9958 | 2.4941 | -0.0049 | 0.0001 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2108.67657382 | Eh |
Zero-point correction | 0.088473 | Eh |
Thermal correction to Energy | 0.099332 | Eh |
Thermal correction to Enthalpy | 0.100276 | Eh |
Thermal correction to Gibbs Free Energy | 0.048361 | Eh |
Sum of electronic and zero-point Energies | -2108.588101 | Eh |
Sum of electronic and thermal Energies | -2108.577242 | Eh |
Sum of electronic and thermal Enthalpies | -2108.576298 | Eh |
Sum of electronic and thermal Free Energies | -2108.628213 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.2573 | 2.2926 | -0.0017 | 2.6148 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-91.6074 | -88.5362 | -94.9950 | 3.0232 | 0.0041 | -0.0012 |