GENERAL INFO

Title: /G09/G09_P1/Py Py
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/10180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Petrus, Enric
Formula: C5H5N
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 Pyridine
Eps= 12.978000
Eps(inf)= 2.278590

JOB |

Energies

Energy Value Units
SCF Done: -248.306049404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 3.3238 3.3238

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.5161 -28.2122 -37.2020 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -248.306049404 Eh
Zero-point correction 0.088959 Eh
Thermal correction to Energy 0.093239 Eh
Thermal correction to Enthalpy 0.094183 Eh
Thermal correction to Gibbs Free Energy 0.062203 Eh
Sum of electronic and zero-point Energies -248.217090 Eh
Sum of electronic and thermal Energies -248.212810 Eh
Sum of electronic and thermal Enthalpies -248.211866 Eh
Sum of electronic and thermal Free Energies -248.243846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 3.3238 3.3238

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.5161 -28.2122 -37.2020 0.0000 0.0000 0.0000

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