Title: | 000109255 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/85444 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 5 H 4 Cl 6 |
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: | -2952.51131650 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.0858 | 1.7823 | 1.4593 | 2.3051 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-115.1256 | -106.1639 | -102.7286 | -0.3511 | 0.9389 | -0.3289 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2952.51133233 | Eh |
Zero-point correction | 0.081263 | Eh |
Thermal correction to Energy | 0.093365 | Eh |
Thermal correction to Enthalpy | 0.094309 | Eh |
Thermal correction to Gibbs Free Energy | 0.040969 | Eh |
Sum of electronic and zero-point Energies | -2952.430069 | Eh |
Sum of electronic and thermal Energies | -2952.417967 | Eh |
Sum of electronic and thermal Enthalpies | -2952.417023 | Eh |
Sum of electronic and thermal Free Energies | -2952.470363 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.0581 | -1.8852 | -1.3252 | 2.3051 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-115.1226 | -105.8358 | -102.6288 | 0.1860 | -1.0013 | 0.0937 |