GENERAL INFO

Title: /reactants COD
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337233
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jesus, Jover
Formula: C8H12
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 1,4-Dioxane
Eps= 2.209900
Eps(inf)= 2.023222

JOB |

Energies

Energy Value Units
SCF Done: -312.159958228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.2719 0.0000 0.2719

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3066 -47.1613 -51.5724 2.2254 -1.9317 1.2909

JOB |

Energies

Energy Value Units
SCF Done: -312.159958228 Eh
Zero-point correction 0.180203 Eh
Thermal correction to Energy 0.187598 Eh
Thermal correction to Enthalpy 0.188543 Eh
Thermal correction to Gibbs Free Energy 0.148765 Eh
Sum of electronic and zero-point Energies -311.979755 Eh
Sum of electronic and thermal Energies -311.972360 Eh
Sum of electronic and thermal Enthalpies -311.971416 Eh
Sum of electronic and thermal Free Energies -312.011194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.2719 0.0000 0.2719

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3066 -47.1614 -51.5724 2.2254 -1.9317 1.2909

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