Title: | 000056398 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/36501 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 12 H 4 Cl 4 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: | -2374.10303461 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.6466 | -0.2558 | -0.0001 | 0.6953 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-128.5342 | -120.2182 | -126.6307 | 10.8237 | 0.0005 | 0.0003 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2374.10299951 | Eh |
Zero-point correction | 0.122374 | Eh |
Thermal correction to Energy | 0.136528 | Eh |
Thermal correction to Enthalpy | 0.137472 | Eh |
Thermal correction to Gibbs Free Energy | 0.079891 | Eh |
Sum of electronic and zero-point Energies | -2373.980626 | Eh |
Sum of electronic and thermal Energies | -2373.966471 | Eh |
Sum of electronic and thermal Enthalpies | -2373.965527 | Eh |
Sum of electronic and thermal Free Energies | -2374.023108 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.6135 | -0.3268 | 0.0001 | 0.6951 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-130.5929 | -117.8130 | -126.6306 | -9.7930 | 0.0005 | -0.0003 |