Title: | 000107236 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/85305 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 2 H 3 Br 2 Cl 3 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: | -1774.02207065 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.5274 | -0.7364 | -0.1081 | 0.9122 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-103.6176 | -97.4710 | -95.6322 | 0.6560 | -0.3871 | -0.5086 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1774.02205400 | Eh |
Zero-point correction | 0.050922 | Eh |
Thermal correction to Energy | 0.062396 | Eh |
Thermal correction to Enthalpy | 0.063341 | Eh |
Thermal correction to Gibbs Free Energy | 0.008721 | Eh |
Sum of electronic and zero-point Energies | -1773.971132 | Eh |
Sum of electronic and thermal Energies | -1773.959658 | Eh |
Sum of electronic and thermal Enthalpies | -1773.958713 | Eh |
Sum of electronic and thermal Free Energies | -1774.013333 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.5596 | 0.7197 | -0.0417 | 0.9126 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-104.0656 | -97.2981 | -95.5558 | 0.6666 | 0.2181 | 0.4072 |