Title: | /Mechanisms/No_Al/Water_Catalyzed/Ensemble_Wat/TS_Guess/Guess2 Guess2 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/8004 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | González Fabra, Joan |
Formula: | C 4 H 8 O 5 |
Calculation type: | Single point Structure |
Method(s): | RwB97XD - Grimme-D2 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Model: | PCM (using non-symmetric T matrix) |
Atomic radii | SMD-Coulomb. |
Solvent | Butanone |
Eps= 18.246000 | |
Eps(inf)= 1.901089 |
Energy | Value | Units |
---|---|---|
SCF Done: | -533.297984094 | Eh |
Zero-point correction | 0.125054 | Eh |
Thermal correction to Energy | 0.133041 | Eh |
Thermal correction to Enthalpy | 0.133985 | Eh |
Thermal correction to Gibbs Free Energy | 0.091909 | Eh |
Sum of electronic and zero-point Energies | -533.172931 | Eh |
Sum of electronic and thermal Energies | -533.164943 | Eh |
Sum of electronic and thermal Enthalpies | -533.163999 | Eh |
Sum of electronic and thermal Free Energies | -533.206076 | Eh |
X | Y | Z | Total |
---|---|---|---|
7.6943 | -0.5268 | 0.9975 | 7.7766 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-33.1201 | -59.0332 | -49.1997 | 71.4017 | 43.7842 | 10.8151 |