Title: | /STEP-A/TFE TSB-TFE |
Browse item: | https://iochem-bd.urv.es:443/browse/handle/100/1020 |
Program: | Gaussian 16 ES64L-G16RevA.03 |
Author: | Maza Quiroga, Ricardo José |
Formula: | C20H31B2O4 |
Calculation type: | Geometry optimization TS |
Method(s): | RwB97XD - Grimme-D2 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | -1 1 |
Full point group | C1 | NOp | 1 |
Model: | PCM |
Atomic radii | UFF |
Solvent | 2,2,2-TriFluoroEthanol |
Eps= 26.726000 | |
Eps(inf)= 1.665906 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1131.33772164 | Eh |
X | Y | Z | Total |
---|---|---|---|
-6.0899 | -5.1108 | -0.0740 | 7.9506 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-168.2779 | -171.5849 | -164.9857 | -10.0672 | -0.1180 | 2.3906 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1131.33772164 | Eh |
Zero-point correction | 0.490424 | Eh |
Thermal correction to Energy | 0.516467 | Eh |
Thermal correction to Enthalpy | 0.517411 | Eh |
Thermal correction to Gibbs Free Energy | 0.435229 | Eh |
Sum of electronic and zero-point Energies | -1130.847297 | Eh |
Sum of electronic and thermal Energies | -1130.821255 | Eh |
Sum of electronic and thermal Enthalpies | -1130.820311 | Eh |
Sum of electronic and thermal Free Energies | -1130.902493 | Eh |
X | Y | Z | Total |
---|---|---|---|
-6.0899 | -5.1108 | -0.0740 | 7.9506 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-168.2779 | -171.5849 | -164.9857 | -10.0672 | -0.1179 | 2.3906 |