GENERAL INFO

Title: ethane
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480672
Program: Gaussian 16 ES64L-G16RevC.01
Author: Schmidtke, Inga Lena
Formula: C2H6
Calculation type: Geometry optimization Minimum
Method(s): RM06
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 Benzene
Eps= 2.270600
Eps(inf)= 2.253301

JOB |

Energies

Energy Value Units
SCF Done: -79.6946194068 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
-14.7772 -15.1639 -14.7215 0.1563 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -79.6946194068 Eh
Zero-point correction 0.073694 Eh
Thermal correction to Energy 0.077197 Eh
Thermal correction to Enthalpy 0.078141 Eh
Thermal correction to Gibbs Free Energy 0.050581 Eh
Sum of electronic and zero-point Energies -79.620926 Eh
Sum of electronic and thermal Energies -79.617422 Eh
Sum of electronic and thermal Enthalpies -79.616478 Eh
Sum of electronic and thermal Free Energies -79.644038 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
-14.7772 -15.1639 -14.7215 0.1563 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -79.7864806461 Eh

Energy Value Units
HF -79.7864806 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
-15.0212 -15.5196 -14.9494 0.2015 0.0000 0.0000

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