Title: | Direct_proton_transfer |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/193267 |
Program: | Gaussian 09 ES64L-G09RevD.01 |
Author: | Artus Suarez, Lluis |
Formula: | C3H9NO |
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: | -249.493904735 | Eh |
X | Y | Z | Total |
---|---|---|---|
-6.6544 | -0.0000 | 1.5441 | 6.8312 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-42.0082 | -29.7861 | -32.1389 | 0.0000 | 3.9220 | -0.0000 |
Energy | Value | Units |
---|---|---|
SCF Done: | -249.493904735 | Eh |
Zero-point correction | 0.120416 | Eh |
Thermal correction to Energy | 0.129202 | Eh |
Thermal correction to Enthalpy | 0.130384 | Eh |
Thermal correction to Gibbs Free Energy | 0.085686 | Eh |
Sum of electronic and zero-point Energies | -249.373488 | Eh |
Sum of electronic and thermal Energies | -249.364703 | Eh |
Sum of electronic and thermal Enthalpies | -249.363521 | Eh |
Sum of electronic and thermal Free Energies | -249.408219 | Eh |
X | Y | Z | Total |
---|---|---|---|
-6.6544 | -0.0000 | 1.5441 | 6.8312 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-42.0082 | -29.7861 | -32.1389 | -0.0000 | 3.9220 | -0.0000 |