Title: | 000123313 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/91442 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | H 1 Br 1 |
Calculation type: | Geometry optimization Minimum |
Method(s): | RPBEPBE |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Full point group | C*V | NOp | 4 |
Energy | Value | Units |
---|---|---|
SCF Done: | -13.9645110041 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.6212 | -0.2105 | -1.1673 | 1.3390 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-15.9112 | -16.7498 | -13.5127 | -0.3211 | -1.7805 | 0.6034 |
Energy | Value | Units |
---|---|---|
SCF Done: | -13.9645126696 | Eh |
Zero-point correction | 0.005445 | Eh |
Thermal correction to Energy | 0.007806 | Eh |
Thermal correction to Enthalpy | 0.008750 | Eh |
Thermal correction to Gibbs Free Energy | -0.013835 | Eh |
Sum of electronic and zero-point Energies | -13.959068 | Eh |
Sum of electronic and thermal Energies | -13.956707 | Eh |
Sum of electronic and thermal Enthalpies | -13.955763 | Eh |
Sum of electronic and thermal Free Energies | -13.978348 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0000 | 0.0000 | -1.3390 | 1.3390 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-16.8586 | -16.8586 | -12.5451 | 0.0000 | 0.0000 | 0.0000 |