Title: | 000111202 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/88605 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 3 H 9 Cl 1 Si 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: | -868.890107468 | Eh |
X | Y | Z | Total |
---|---|---|---|
-2.9810 | 1.8188 | -0.0864 | 3.4931 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-52.6091 | -47.4706 | -47.2229 | 4.2685 | -0.3975 | 0.0725 |
Energy | Value | Units |
---|---|---|
SCF Done: | -868.890139937 | Eh |
Zero-point correction | 0.111595 | Eh |
Thermal correction to Energy | 0.119841 | Eh |
Thermal correction to Enthalpy | 0.120785 | Eh |
Thermal correction to Gibbs Free Energy | 0.078479 | Eh |
Sum of electronic and zero-point Energies | -868.778545 | Eh |
Sum of electronic and thermal Energies | -868.770299 | Eh |
Sum of electronic and thermal Enthalpies | -868.769355 | Eh |
Sum of electronic and thermal Free Energies | -868.811661 | Eh |
X | Y | Z | Total |
---|---|---|---|
3.2645 | 1.2442 | -0.0080 | 3.4936 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-51.4371 | -45.9649 | -47.2125 | -2.3978 | -0.3613 | -0.0459 |