Title: | 000066052 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/39691 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 6 H 11 Cl 1 O 2 |
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: | -845.179322050 | Eh |
X | Y | Z | Total |
---|---|---|---|
-3.7388 | 2.0673 | -0.0022 | 4.2723 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-65.9669 | -63.3801 | -59.5924 | 5.3293 | -0.0137 | -0.0663 |
Energy | Value | Units |
---|---|---|
SCF Done: | -845.179342381 | Eh |
Zero-point correction | 0.160820 | Eh |
Thermal correction to Energy | 0.172133 | Eh |
Thermal correction to Enthalpy | 0.173077 | Eh |
Thermal correction to Gibbs Free Energy | 0.122306 | Eh |
Sum of electronic and zero-point Energies | -845.018522 | Eh |
Sum of electronic and thermal Energies | -845.007209 | Eh |
Sum of electronic and thermal Enthalpies | -845.006265 | Eh |
Sum of electronic and thermal Free Energies | -845.057036 | Eh |
X | Y | Z | Total |
---|---|---|---|
3.6315 | 2.2504 | 0.0158 | 4.2723 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-62.5065 | -63.8984 | -59.5921 | -4.5109 | -0.0418 | 0.0402 |