Title: | 000104800 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/86987 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | H 1 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 | C*V | NOp | 4 |
Energy | Value | Units |
---|---|---|
SCF Done: | -12.0090237531 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.4254 | -0.1441 | -0.7992 | 0.9167 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-21.4560 | -22.4040 | -18.7465 | -0.3629 | -2.0122 | 0.6817 |
Energy | Value | Units |
---|---|---|
SCF Done: | -12.0090337984 | Eh |
Zero-point correction | 0.004872 | Eh |
Thermal correction to Energy | 0.007233 | Eh |
Thermal correction to Enthalpy | 0.008177 | Eh |
Thermal correction to Gibbs Free Energy | -0.015304 | Eh |
Sum of electronic and zero-point Energies | -12.004161 | Eh |
Sum of electronic and thermal Energies | -12.001801 | Eh |
Sum of electronic and thermal Enthalpies | -12.000856 | Eh |
Sum of electronic and thermal Free Energies | -12.024338 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0000 | 0.0000 | -0.9167 | 0.9167 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-22.5269 | -22.5269 | -17.6086 | 0.0000 | 0.0000 | 0.0000 |