Title: | /Extra_Calculations/DFTAnalysis_Concerted_TS_CC/M06/Reactants/Glycidol Glycidol |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/8311 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | González Fabra, Joan |
Formula: | C 3 H 6 O 2 |
Calculation type: | Geometry optimization Minimum |
Method(s): | RM06 |
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: | -268.243594098 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.4890 | -0.7866 | 1.1300 | 2.0280 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-26.0782 | -41.5130 | -21.0316 | 11.5068 | 12.9064 | 7.6523 |
Energy | Value | Units |
---|---|---|
SCF Done: | -268.243594098 | Eh |
Zero-point correction | 0.090641 | Eh |
Thermal correction to Energy | 0.095816 | Eh |
Thermal correction to Enthalpy | 0.096760 | Eh |
Thermal correction to Gibbs Free Energy | 0.062624 | Eh |
Sum of electronic and zero-point Energies | -268.152953 | Eh |
Sum of electronic and thermal Energies | -268.147778 | Eh |
Sum of electronic and thermal Enthalpies | -268.146834 | Eh |
Sum of electronic and thermal Free Energies | -268.180970 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.4890 | -0.7866 | 1.1300 | 2.0280 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-26.0782 | -41.5129 | -21.0316 | 11.5068 | 12.9063 | 7.6523 |