Title: | /Catalytic_cycle_1 scisECinnamaldehyde |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/19518 |
Program: | Gaussian 16 AM64L-G16RevA.03 |
Author: | Fianchini, Mauro |
Formula: | C9H8O |
Calculation type: | Geometry optimization Minimum |
Method(s): | RM062X - Grimme-D3 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Model: | PCM |
Atomic radii | SMD-Coulomb. |
Solvent | DiChloroEthane |
Eps= 10.125000 | |
Eps(inf)= 2.087447 |
Energy | Value | Units |
---|---|---|
SCF Done: | -422.484068737 | Eh |
X | Y | Z | Total |
---|---|---|---|
-3.1967 | 2.0857 | 0.0000 | 3.8170 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-61.8335 | -51.1496 | -62.3167 | 8.5257 | 0.0000 | -0.0000 |
Energy | Value | Units |
---|---|---|
SCF Done: | -422.484068737 | Eh |
Zero-point correction | 0.144941 | Eh |
Thermal correction to Energy | 0.153491 | Eh |
Thermal correction to Enthalpy | 0.154435 | Eh |
Thermal correction to Gibbs Free Energy | 0.110588 | Eh |
Sum of electronic and zero-point Energies | -422.339128 | Eh |
Sum of electronic and thermal Energies | -422.330578 | Eh |
Sum of electronic and thermal Enthalpies | -422.329633 | Eh |
Sum of electronic and thermal Free Energies | -422.373481 | Eh |
X | Y | Z | Total |
---|---|---|---|
-3.1967 | 2.0857 | 0.0000 | 3.8170 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-61.8335 | -51.1496 | -62.3167 | 8.5257 | 0.0000 | -0.0000 |