GENERAL INFO

Title: CH3CH3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Arranz, Isabel
Formula: C2H6
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
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 (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent IodoMethane
Eps= 6.865000
Eps(inf)= 2.365444

JOB |

Energies

Energy Value Units
SCF Done: -79.8390386227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 -0.0001 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.7350 -14.7875 -15.0031 -0.0748 -0.1323 -0.1870

JOB |

Energies

Energy Value Units
SCF Done: -79.8390386227 Eh
Zero-point correction 0.074792 Eh
Thermal correction to Energy 0.078249 Eh
Thermal correction to Enthalpy 0.079194 Eh
Thermal correction to Gibbs Free Energy 0.051699 Eh
Sum of electronic and zero-point Energies -79.764247 Eh
Sum of electronic and thermal Energies -79.760789 Eh
Sum of electronic and thermal Enthalpies -79.759845 Eh
Sum of electronic and thermal Free Energies -79.787340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 -0.0001 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.7350 -14.7875 -15.0031 -0.0748 -0.1323 -0.1870

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