Title: | /Extra_Calculations/DFTAnalysis_Concerted_TS_CC/B3LYP_D3BJ/Reactants/Water Water |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/8317 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | González Fabra, Joan |
Formula: | H 2 O 1 |
Calculation type: | Geometry optimization Minimum |
Method(s): | RB3LYP - Grimme-D3(BJ) |
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: | -76.4553325749 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.2974 | 1.8358 | 0.0000 | 2.2480 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-4.7945 | -0.4878 | -7.2222 | 0.9554 | 0.0000 | 0.0000 |
Energy | Value | Units |
---|---|---|
SCF Done: | -76.4553325749 | Eh |
Zero-point correction | 0.021078 | Eh |
Thermal correction to Energy | 0.023913 | Eh |
Thermal correction to Enthalpy | 0.024857 | Eh |
Thermal correction to Gibbs Free Energy | 0.002767 | Eh |
Sum of electronic and zero-point Energies | -76.434255 | Eh |
Sum of electronic and thermal Energies | -76.431420 | Eh |
Sum of electronic and thermal Enthalpies | -76.430475 | Eh |
Sum of electronic and thermal Free Energies | -76.452566 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.2974 | 1.8358 | 0.0000 | 2.2480 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-4.7945 | -0.4878 | -7.2222 | 0.9554 | 0.0000 | 0.0000 |