Title: | 000113939 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/87350 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 12 H 17 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: | -1152.20822041 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.1042 | -1.5585 | -0.3577 | 1.6024 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-137.8898 | -94.3250 | -101.5272 | -5.4040 | -4.2912 | -0.5704 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1152.20818721 | Eh |
Zero-point correction | 0.267154 | Eh |
Thermal correction to Energy | 0.284359 | Eh |
Thermal correction to Enthalpy | 0.285303 | Eh |
Thermal correction to Gibbs Free Energy | 0.220190 | Eh |
Sum of electronic and zero-point Energies | -1151.941033 | Eh |
Sum of electronic and thermal Energies | -1151.923829 | Eh |
Sum of electronic and thermal Enthalpies | -1151.922884 | Eh |
Sum of electronic and thermal Free Energies | -1151.987997 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0303 | -1.5219 | 0.5000 | 1.6022 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-137.4076 | -95.1087 | -101.3208 | 7.6145 | -3.9846 | -0.0540 |