GENERAL INFO

Title: CH3CH3
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2277
Program: Gaussian 16 ES64L-G16RevA.03
Author: Besora, Maria
Formula: C2H6
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: -79.8328451458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.9042 -14.9597 -14.7667 0.2313 0.1178 -0.1329

JOB |

Energies

Energy Value Units
SCF Done: -79.8328451458 Eh
Zero-point correction 0.075240 Eh
Thermal correction to Energy 0.078693 Eh
Thermal correction to Enthalpy 0.079637 Eh
Thermal correction to Gibbs Free Energy 0.052143 Eh
Sum of electronic and zero-point Energies -79.757605 Eh
Sum of electronic and thermal Energies -79.754153 Eh
Sum of electronic and thermal Enthalpies -79.753208 Eh
Sum of electronic and thermal Free Energies -79.780702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.9042 -14.9597 -14.7667 0.2313 0.1178 -0.1329

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