Title: | /Water/TS_water ch3cn-f-ts_6311+Gd |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/32450 |
Program: | Gaussian 16 AM64L-G16RevA.03 |
Author: | Morán, Lucía |
Formula: | C2H3FN |
Calculation type: | Geometry optimization TS |
Method(s): | RB3LYP - Grimme-D3 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | -1 1 |
Model: | PCM |
Atomic radii | SMD-Coulomb. |
Solvent | Water |
Eps= 78.355300 | |
Eps(inf)= 1.777849 |
Energy | Value | Units |
---|---|---|
SCF Done: | -232.751343133 | Eh |
X | Y | Z | Total |
---|---|---|---|
4.2820 | -0.0092 | -0.0020 | 4.2820 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-74.3048 | -25.7565 | -25.7555 | -0.0043 | -0.0009 | 0.0000 |
Energy | Value | Units |
---|---|---|
SCF Done: | -232.751343133 | Eh |
Zero-point correction | 0.043977 | Eh |
Thermal correction to Energy | 0.049574 | Eh |
Thermal correction to Enthalpy | 0.050518 | Eh |
Thermal correction to Gibbs Free Energy | 0.015613 | Eh |
Sum of electronic and zero-point Energies | -232.707366 | Eh |
Sum of electronic and thermal Energies | -232.701769 | Eh |
Sum of electronic and thermal Enthalpies | -232.700825 | Eh |
Sum of electronic and thermal Free Energies | -232.735730 | Eh |
X | Y | Z | Total |
---|---|---|---|
4.2820 | -0.0092 | -0.0020 | 4.2820 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-74.3048 | -25.7565 | -25.7555 | -0.0043 | -0.0009 | 0.0000 |