Title: | 000111035 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/88686 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 5 H 13 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: | -947.377298466 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.5458 | -1.9269 | -0.5017 | 2.5207 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-62.3379 | -61.2949 | -58.9858 | -4.1630 | -0.9312 | 0.2591 |
Energy | Value | Units |
---|---|---|
SCF Done: | -947.377332667 | Eh |
Zero-point correction | 0.165871 | Eh |
Thermal correction to Energy | 0.177715 | Eh |
Thermal correction to Enthalpy | 0.178659 | Eh |
Thermal correction to Gibbs Free Energy | 0.128471 | Eh |
Sum of electronic and zero-point Energies | -947.211462 | Eh |
Sum of electronic and thermal Energies | -947.199618 | Eh |
Sum of electronic and thermal Enthalpies | -947.198674 | Eh |
Sum of electronic and thermal Free Energies | -947.248862 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.0012 | 1.4681 | -0.4394 | 2.5205 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-63.6889 | -58.9632 | -58.9275 | -2.8661 | 0.5490 | -0.6681 |