GENERAL INFO

Title: P1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/25
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 2 H 6
Calculation type: Geometry optimization Minimum
Method(s): RB97D
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 UFF
Solvent Heptane
Eps= 1.911300
Eps(inf)= 1.925989

JOB |

Energies

Energy Value Units
SCF Done: -79.7699232147 Eh

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
-14.5104 -14.6141 -15.0286 -0.1466 -0.2539 -0.3591

JOB |

Energies

Energy Value Units
SCF Done: -79.7699232147 Eh
Zero-point correction 0.073032 Eh
Thermal correction to Energy 0.076550 Eh
Thermal correction to Enthalpy 0.077494 Eh
Thermal correction to Gibbs Free Energy 0.049882 Eh
Sum of electronic and zero-point Energies -79.696891 Eh
Sum of electronic and thermal Energies -79.693374 Eh
Sum of electronic and thermal Enthalpies -79.692430 Eh
Sum of electronic and thermal Free Energies -79.720041 Eh

IR spectrum

Selected frequency:

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
-14.7000 -14.7628 -15.0144 -0.0890 -0.1541 -0.2179

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