Title: | 000107332 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/85149 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 5 H 7 Cl 1 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: | -879.855864606 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.0894 | -2.1218 | 3.3744 | 3.9870 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-46.6108 | -64.0422 | -62.0605 | -3.0596 | -1.4614 | -0.6834 |
Energy | Value | Units |
---|---|---|
SCF Done: | -879.855852377 | Eh |
Zero-point correction | 0.114102 | Eh |
Thermal correction to Energy | 0.125049 | Eh |
Thermal correction to Enthalpy | 0.125993 | Eh |
Thermal correction to Gibbs Free Energy | 0.075390 | Eh |
Sum of electronic and zero-point Energies | -879.741750 | Eh |
Sum of electronic and thermal Energies | -879.730803 | Eh |
Sum of electronic and thermal Enthalpies | -879.729859 | Eh |
Sum of electronic and thermal Free Energies | -879.780463 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.1331 | -1.7915 | -3.5593 | 3.9870 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-45.9793 | -64.0855 | -62.6114 | -0.4792 | 0.1965 | 1.1393 |