Title: | /Mechanisms/OH_Insertion/Monometallic/OH_Insertion__Water_Concerted/Prod_Isom/CC_Alk |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/7891 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | González Fabra, Joan |
Formula: | C 4 H 5 O 4 |
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: | -456.276132820 | Eh |
X | Y | Z | Total |
---|---|---|---|
-17.6395 | -48.1732 | 29.3446 | 59.1009 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-125.5901 | -532.1542 | -235.1722 | -186.8535 | 115.9287 | 295.9413 |
Energy | Value | Units |
---|---|---|
SCF Done: | -456.276132820 | Eh |
Zero-point correction | 0.089821 | Eh |
Thermal correction to Energy | 0.096673 | Eh |
Thermal correction to Enthalpy | 0.097618 | Eh |
Thermal correction to Gibbs Free Energy | 0.058207 | Eh |
Sum of electronic and zero-point Energies | -456.186312 | Eh |
Sum of electronic and thermal Energies | -456.179459 | Eh |
Sum of electronic and thermal Enthalpies | -456.178515 | Eh |
Sum of electronic and thermal Free Energies | -456.217925 | Eh |
X | Y | Z | Total |
---|---|---|---|
-17.6395 | -48.1732 | 29.3446 | 59.1009 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-125.5902 | -532.1543 | -235.1723 | -186.8535 | 115.9287 | 295.9414 |