Title: | /PaperStructures/Solvation/b3lyp/solution TS2W |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/23370 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Pérez-Soto, Raúl |
Formula: | C11H19NO2 |
Calculation type: | Geometry optimization TS |
Method(s): | RB3LYP - Grimme-D3 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Model: | PCM (using non-symmetric T matrix) |
Atomic radii | SMD-Coulomb. |
Solvent | Dichloromethane |
Eps= 8.930000 | |
Eps(inf)= 2.028346 |
Energy | Value | Units |
---|---|---|
SCF Done: | -636.067008258 | Eh |
X | Y | Z | Total |
---|---|---|---|
3.6752 | 5.3960 | 6.8521 | 9.4644 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-105.5016 | -76.8631 | -106.7772 | -31.1371 | -45.8817 | 3.1793 |
Energy | Value | Units |
---|---|---|
SCF Done: | -636.067008258 | Eh |
Zero-point correction | 0.281125 | Eh |
Thermal correction to Energy | 0.297901 | Eh |
Thermal correction to Enthalpy | 0.298845 | Eh |
Thermal correction to Gibbs Free Energy | 0.235202 | Eh |
Sum of electronic and zero-point Energies | -635.785883 | Eh |
Sum of electronic and thermal Energies | -635.769108 | Eh |
Sum of electronic and thermal Enthalpies | -635.768163 | Eh |
Sum of electronic and thermal Free Energies | -635.831806 | Eh |
X | Y | Z | Total |
---|---|---|---|
3.6752 | 5.3960 | 6.8521 | 9.4644 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-105.5016 | -76.8632 | -106.7772 | -31.1371 | -45.8816 | 3.1793 |