Title: | 000109697 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/85094 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 5 H 4 F 7 I 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: | -902.392747796 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.1247 | -0.5940 | 0.2437 | 1.2951 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-91.9961 | -90.9491 | -89.8128 | -1.4500 | 0.0566 | -0.1701 |
Energy | Value | Units |
---|---|---|
SCF Done: | -902.392713890 | Eh |
Zero-point correction | 0.090881 | Eh |
Thermal correction to Energy | 0.104732 | Eh |
Thermal correction to Enthalpy | 0.105676 | Eh |
Thermal correction to Gibbs Free Energy | 0.046721 | Eh |
Sum of electronic and zero-point Energies | -902.301832 | Eh |
Sum of electronic and thermal Energies | -902.287982 | Eh |
Sum of electronic and thermal Enthalpies | -902.287038 | Eh |
Sum of electronic and thermal Free Energies | -902.345993 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.2236 | -0.4129 | -0.1009 | 1.2954 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-95.7686 | -90.5711 | -89.8840 | 1.8982 | -0.1547 | 0.3193 |