Title: | 000053524 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/35266 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 12 H 5 Cl 3 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: | -1914.73316561 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.0409 | -1.4697 | -0.0001 | 1.4703 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-115.7765 | -107.4119 | -115.1491 | 7.2770 | 0.0002 | 0.0001 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1914.73315882 | Eh |
Zero-point correction | 0.131918 | Eh |
Thermal correction to Energy | 0.144714 | Eh |
Thermal correction to Enthalpy | 0.145658 | Eh |
Thermal correction to Gibbs Free Energy | 0.091477 | Eh |
Sum of electronic and zero-point Energies | -1914.601241 | Eh |
Sum of electronic and thermal Energies | -1914.588445 | Eh |
Sum of electronic and thermal Enthalpies | -1914.587501 | Eh |
Sum of electronic and thermal Free Energies | -1914.641682 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.0578 | -1.4697 | 0.0001 | 1.4708 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-116.7147 | -105.6102 | -115.1487 | -6.7304 | 0.0002 | -0.0002 |