GENERAL INFO

Title: /Catalytic_cycle_1 stransECinnamaldehyde
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19519
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

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent DiChloroEthane
Eps= 10.125000
Eps(inf)= 2.087447

JOB |

Energies

Energy Value Units
SCF Done: -422.485822172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5465 1.3187 -0.0000 4.7339

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8626 -49.9739 -62.3326 5.0072 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -422.485822172 Eh
Zero-point correction 0.144735 Eh
Thermal correction to Energy 0.153314 Eh
Thermal correction to Enthalpy 0.154258 Eh
Thermal correction to Gibbs Free Energy 0.110277 Eh
Sum of electronic and zero-point Energies -422.341087 Eh
Sum of electronic and thermal Energies -422.332508 Eh
Sum of electronic and thermal Enthalpies -422.331564 Eh
Sum of electronic and thermal Free Energies -422.375546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5465 1.3187 -0.0000 4.7339

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8626 -49.9739 -62.3326 5.0072 -0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License