GENERAL INFO

Title: ch3ch3_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/66921
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -79.8524424388 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
-15.5780 -15.2153 -15.1250 -0.3139 -0.2222 -0.1285

JOB |

Energies

Energy Value Units
SCF Done: -79.8524424388 Eh
Zero-point correction 0.074373 Eh
Thermal correction to Energy 0.077845 Eh
Thermal correction to Enthalpy 0.078789 Eh
Thermal correction to Gibbs Free Energy 0.051269 Eh
Sum of electronic and zero-point Energies -79.778069 Eh
Sum of electronic and thermal Energies -79.774598 Eh
Sum of electronic and thermal Enthalpies -79.773654 Eh
Sum of electronic and thermal Free Energies -79.801174 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
-15.5780 -15.2153 -15.1250 -0.3139 -0.2222 -0.1285

Report data Creative Commons License
This HTML file Creative Commons License