Title: | TSHTF |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/192782 |
Program: | Gaussian 09 ES64L-G09RevD.01 |
Author: | Artus Suarez, Lluis |
Formula: | C7H9NO |
Calculation type: | Geometry optimization TS |
Method(s): | RM06 |
Temperature | 373.150 K |
Pressure | 30.00000 atm |
Charge / Multiplicity: | 0 1 |
Full point group | C1 | NOp | 1 |
Model: | PCM (using non-symmetric T matrix) |
Atomic radii | SMD-Coulomb. |
Solvent | TetraHydroFuran |
Eps= 7.425700 | |
Eps(inf)= 1.974025 |
Energy | Value | Units |
---|---|---|
SCF Done: | -401.815075456 | Eh |
X | Y | Z | Total |
---|---|---|---|
-5.5825 | 3.7191 | -0.6309 | 6.7375 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-70.7867 | -46.0884 | -56.5810 | 9.7028 | -2.2500 | 1.3079 |
Energy | Value | Units |
---|---|---|
SCF Done: | -401.815075456 | Eh |
Zero-point correction | 0.145022 | Eh |
Thermal correction to Energy | 0.156673 | Eh |
Thermal correction to Enthalpy | 0.157854 | Eh |
Thermal correction to Gibbs Free Energy | 0.105057 | Eh |
Sum of electronic and zero-point Energies | -401.670053 | Eh |
Sum of electronic and thermal Energies | -401.658403 | Eh |
Sum of electronic and thermal Enthalpies | -401.657221 | Eh |
Sum of electronic and thermal Free Energies | -401.710019 | Eh |
X | Y | Z | Total |
---|---|---|---|
-5.5825 | 3.7191 | -0.6309 | 6.7375 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-70.7867 | -46.0884 | -56.5810 | 9.7028 | -2.2500 | 1.3079 |