Title: | 000108975 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/85642 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 8 H 5 Br 5 O 2 |
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: | -524.537775145 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.4517 | 1.2026 | 1.2600 | 1.7994 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-138.9750 | -129.1324 | -132.0842 | -7.0608 | -3.3421 | 2.2596 |
Energy | Value | Units |
---|---|---|
SCF Done: | -524.537652794 | Eh |
Zero-point correction | 0.110678 | Eh |
Thermal correction to Energy | 0.128066 | Eh |
Thermal correction to Enthalpy | 0.129010 | Eh |
Thermal correction to Gibbs Free Energy | 0.059956 | Eh |
Sum of electronic and zero-point Energies | -524.426975 | Eh |
Sum of electronic and thermal Energies | -524.409587 | Eh |
Sum of electronic and thermal Enthalpies | -524.408643 | Eh |
Sum of electronic and thermal Free Energies | -524.477697 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.6396 | 1.1562 | 1.2204 | 1.7986 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-141.8436 | -126.9706 | -131.9563 | -6.3092 | -3.6257 | 2.9617 |