Title: | 000112756 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/87918 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 8 H 4 Cl 2 O 3 |
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: | -1452.23673018 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.4625 | 4.4386 | -0.0012 | 4.6734 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-106.1563 | -88.1809 | -87.6706 | -6.8263 | 0.0022 | 0.0008 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1452.23673038 | Eh |
Zero-point correction | 0.101829 | Eh |
Thermal correction to Energy | 0.113886 | Eh |
Thermal correction to Enthalpy | 0.114830 | Eh |
Thermal correction to Gibbs Free Energy | 0.061424 | Eh |
Sum of electronic and zero-point Energies | -1452.134901 | Eh |
Sum of electronic and thermal Energies | -1452.122844 | Eh |
Sum of electronic and thermal Enthalpies | -1452.121900 | Eh |
Sum of electronic and thermal Free Energies | -1452.175306 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.4469 | 4.4437 | 0.0012 | 4.6734 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-106.2343 | -88.3735 | -87.6706 | 6.6774 | 0.0023 | -0.0004 |