Title: | /Mechanisms/OH_Insertion/Monometallic/OH_Insertion__Water_Concerted/Prod_Isom/Ep_Alk |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/7895 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | González Fabra, Joan |
Formula: | C 3 H 5 O 2 |
Calculation type: | Geometry optimization Minimum |
Method(s): | RB97D3 - Grimme-D3(BJ) |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | -1 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: | -267.702623010 | Eh |
X | Y | Z | Total |
---|---|---|---|
-2.0920 | 3.9323 | -5.8714 | 7.3697 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-34.4016 | -48.1467 | -40.9626 | 6.9175 | -3.6850 | 8.2895 |
Energy | Value | Units |
---|---|---|
SCF Done: | -267.702623010 | Eh |
Zero-point correction | 0.072214 | Eh |
Thermal correction to Energy | 0.077319 | Eh |
Thermal correction to Enthalpy | 0.078263 | Eh |
Thermal correction to Gibbs Free Energy | 0.044037 | Eh |
Sum of electronic and zero-point Energies | -267.630409 | Eh |
Sum of electronic and thermal Energies | -267.625304 | Eh |
Sum of electronic and thermal Enthalpies | -267.624360 | Eh |
Sum of electronic and thermal Free Energies | -267.658586 | Eh |
X | Y | Z | Total |
---|---|---|---|
-2.0920 | 3.9323 | -5.8714 | 7.3697 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-34.4016 | -48.1467 | -40.9626 | 6.9175 | -3.6850 | 8.2895 |