Title: | isom_epoxide |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/21534 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Garay Ruiz, Diego |
Formula: | C8H12O2 |
Calculation type: | Geometry optimization Minimum |
Method(s): | RB97D3 - Grimme-D3(BJ) |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Full point group | C1 | NOp | 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: | -462.296909838 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.1512 | -1.2436 | 3.3603 | 3.5862 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-60.4571 | -56.2254 | -62.1128 | 3.1220 | -4.0095 | -4.1572 |
Energy | Value | Units |
---|---|---|
SCF Done: | -462.296909838 | Eh |
Zero-point correction | 0.184704 | Eh |
Thermal correction to Energy | 0.194161 | Eh |
Thermal correction to Enthalpy | 0.195105 | Eh |
Thermal correction to Gibbs Free Energy | 0.150373 | Eh |
Sum of electronic and zero-point Energies | -462.112206 | Eh |
Sum of electronic and thermal Energies | -462.102749 | Eh |
Sum of electronic and thermal Enthalpies | -462.101805 | Eh |
Sum of electronic and thermal Free Energies | -462.146537 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.1512 | -1.2436 | 3.3603 | 3.5862 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-60.4571 | -56.2254 | -62.1128 | 3.1220 | -4.0095 | -4.1572 |