GENERAL INFO

Title: /CarbonTetraChloride Py
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garay Ruiz, Diego
Formula: C5H5N
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent CarbonTetraChloride
Eps= 2.228000
Eps(inf)= 2.131892

JOB |

Energies

Energy Value Units
SCF Done: -248.260564474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.5855 0.0000 2.5855

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.2920 -35.8246 -37.6699 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -248.260564474 Eh
Zero-point correction 0.089450 Eh
Thermal correction to Energy 0.093696 Eh
Thermal correction to Enthalpy 0.094640 Eh
Thermal correction to Gibbs Free Energy 0.062069 Eh
Sum of electronic and zero-point Energies -248.171115 Eh
Sum of electronic and thermal Energies -248.166868 Eh
Sum of electronic and thermal Enthalpies -248.165924 Eh
Sum of electronic and thermal Free Energies -248.198496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.5855 0.0000 2.5855

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.2920 -35.8246 -37.6699 0.0000 0.0000 0.0000

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