Title: | 000108856 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/85711 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 7 H 6 Br 1 F 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: | -383.102277648 | Eh |
X | Y | Z | Total |
---|---|---|---|
-2.0839 | 2.4893 | 0.0000 | 3.2464 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-58.2467 | -57.6947 | -64.0192 | 3.4964 | -0.0016 | -0.0008 |
Energy | Value | Units |
---|---|---|
SCF Done: | -383.102305326 | Eh |
Zero-point correction | 0.107721 | Eh |
Thermal correction to Energy | 0.116137 | Eh |
Thermal correction to Enthalpy | 0.117081 | Eh |
Thermal correction to Gibbs Free Energy | 0.073456 | Eh |
Sum of electronic and zero-point Energies | -382.994585 | Eh |
Sum of electronic and thermal Energies | -382.986168 | Eh |
Sum of electronic and thermal Enthalpies | -382.985224 | Eh |
Sum of electronic and thermal Free Energies | -383.028849 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.3120 | 2.2791 | 0.0001 | 3.2464 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-53.3695 | -58.7737 | -64.0194 | -1.5333 | 0.0002 | -0.0001 |