Title: | 000115796 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/89924 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 4 H 7 Br 2 Cl 2 O 4 P 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: | -1744.80491862 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.7755 | -0.7965 | 3.2773 | 3.8115 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-118.1595 | -107.5758 | -118.9310 | -2.7921 | -9.1916 | -1.4852 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1744.80487178 | Eh |
Zero-point correction | 0.116418 | Eh |
Thermal correction to Energy | 0.134614 | Eh |
Thermal correction to Enthalpy | 0.135558 | Eh |
Thermal correction to Gibbs Free Energy | 0.065368 | Eh |
Sum of electronic and zero-point Energies | -1744.688454 | Eh |
Sum of electronic and thermal Energies | -1744.670258 | Eh |
Sum of electronic and thermal Enthalpies | -1744.669314 | Eh |
Sum of electronic and thermal Free Energies | -1744.739504 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.7341 | 0.1159 | 3.3926 | 3.8118 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-114.5653 | -110.0297 | -117.7277 | -6.5093 | -10.5325 | -3.9487 |