Title: | 000066054 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/39689 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 5 H 9 Cl 1 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: | -730.781712296 | Eh |
X | Y | Z | Total |
---|---|---|---|
3.1391 | 0.7130 | -1.8820 | 3.7289 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-54.1025 | -53.3071 | -48.2383 | -0.0090 | 1.8422 | 0.6361 |
Energy | Value | Units |
---|---|---|
SCF Done: | -730.781655714 | Eh |
Zero-point correction | 0.130054 | Eh |
Thermal correction to Energy | 0.138728 | Eh |
Thermal correction to Enthalpy | 0.139673 | Eh |
Thermal correction to Gibbs Free Energy | 0.095741 | Eh |
Sum of electronic and zero-point Energies | -730.651602 | Eh |
Sum of electronic and thermal Energies | -730.642927 | Eh |
Sum of electronic and thermal Enthalpies | -730.641983 | Eh |
Sum of electronic and thermal Free Energies | -730.685914 | Eh |
X | Y | Z | Total |
---|---|---|---|
3.0693 | -0.9788 | 1.8772 | 3.7286 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-52.4670 | -53.0947 | -48.3916 | 0.0735 | -0.6558 | 1.9837 |