Title: | /Mechanisms/No_Al/Water_Catalyzed/Ensemble_Wat/TS_Guess/Guess Guess |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/8005 |
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: | -533.284195359 | Eh |
Zero-point correction | 0.128649 | Eh |
Thermal correction to Energy | 0.137634 | Eh |
Thermal correction to Enthalpy | 0.138578 | Eh |
Thermal correction to Gibbs Free Energy | 0.094677 | Eh |
Sum of electronic and zero-point Energies | -533.155546 | Eh |
Sum of electronic and thermal Energies | -533.146562 | Eh |
Sum of electronic and thermal Enthalpies | -533.145617 | Eh |
Sum of electronic and thermal Free Energies | -533.189519 | Eh |
X | Y | Z | Total |
---|---|---|---|
8.5374 | -1.7383 | 1.8053 | 8.8976 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-28.5237 | -84.4679 | -41.9027 | 77.8170 | 49.2739 | 15.7570 |