Title: | /Water/TS_water ch3och2ch3-och2ch3-ts_6311+Gd |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/32385 |
Program: | Gaussian 16 AM64L-G16RevA.03 |
Author: | Morán, Lucía |
Formula: | C5H13O2 |
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: | -348.957295948 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0030 | 5.3099 | 0.0414 | 5.3101 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-76.8668 | -54.0951 | -50.2072 | -0.0393 | 2.1495 | -0.0277 |
Energy | Value | Units |
---|---|---|
SCF Done: | -348.957295948 | Eh |
Zero-point correction | 0.174578 | Eh |
Thermal correction to Energy | 0.184892 | Eh |
Thermal correction to Enthalpy | 0.185836 | Eh |
Thermal correction to Gibbs Free Energy | 0.137875 | Eh |
Sum of electronic and zero-point Energies | -348.782718 | Eh |
Sum of electronic and thermal Energies | -348.772404 | Eh |
Sum of electronic and thermal Enthalpies | -348.771460 | Eh |
Sum of electronic and thermal Free Energies | -348.819421 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0030 | 5.3099 | 0.0414 | 5.3101 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-76.8668 | -54.0951 | -50.2072 | -0.0393 | 2.1495 | -0.0277 |