Title: | 2k |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/5411 |
Program: | Gaussian 09 EM64L-G09RevA.02 |
Author: | de Orbe, M. Elena |
Formula: | C 4 H 8 |
Calculation type: | Geometry optimization Minimum |
Method(s): | RM06 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Model: | PCM |
Atomic radii | SMD-Coulomb. |
Solvent | Dichloromethane |
Eps= 8.930000 | |
Eps(inf)= 2.028346 |
Energy | Value | Units |
---|---|---|
SCF Done: | -157.086411748 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.4079 | -0.7132 | -0.0915 | 0.8267 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-22.5405 | -27.3758 | -27.3949 | 1.5422 | -0.0345 | 0.3274 |
Energy | Value | Units |
---|---|---|
SCF Done: | -157.086411748 | Eh |
Zero-point correction | 0.107321 | Eh |
Thermal correction to Energy | 0.112709 | Eh |
Thermal correction to Enthalpy | 0.113654 | Eh |
Thermal correction to Gibbs Free Energy | 0.079916 | Eh |
Sum of electronic and zero-point Energies | -156.979091 | Eh |
Sum of electronic and thermal Energies | -156.973702 | Eh |
Sum of electronic and thermal Enthalpies | -156.972758 | Eh |
Sum of electronic and thermal Free Energies | -157.006496 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.4079 | -0.7132 | -0.0915 | 0.8267 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-22.5405 | -27.3757 | -27.3949 | 1.5422 | -0.0345 | 0.3274 |