GENERAL INFO

Title: 04-CO2EtProdPrim
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95571
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C7H14O2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - 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 n-Hexane
Eps= 1.881900
Eps(inf)= 1.890350

JOB |

Energies

Energy Value Units
SCF Done: -425.686594117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1900 1.3801 -1.3583 1.9457

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5885 -68.2601 -82.6965 7.7446 -7.7941 25.3237

JOB |

Energies

Energy Value Units
SCF Done: -425.686594117 Eh
Zero-point correction 0.204681 Eh
Thermal correction to Energy 0.215742 Eh
Thermal correction to Enthalpy 0.216687 Eh
Thermal correction to Gibbs Free Energy 0.166663 Eh
Sum of electronic and zero-point Energies -425.481914 Eh
Sum of electronic and thermal Energies -425.470852 Eh
Sum of electronic and thermal Enthalpies -425.469908 Eh
Sum of electronic and thermal Free Energies -425.519931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1900 1.3801 -1.3583 1.9457

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5885 -68.2601 -82.6964 7.7446 -7.7941 25.3236

Report data Creative Commons License
This HTML file Creative Commons License