GENERAL INFO

Title: c5h5n_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67046
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C5H5N
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -248.355343571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0395 3.4753 3.4755

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.8825 -38.6279 -21.6357 0.0482 -0.0000 0.0813

JOB |

Energies

Energy Value Units
SCF Done: -248.355343571 Eh
Zero-point correction 0.088672 Eh
Thermal correction to Energy 0.092953 Eh
Thermal correction to Enthalpy 0.093897 Eh
Thermal correction to Gibbs Free Energy 0.061268 Eh
Sum of electronic and zero-point Energies -248.266671 Eh
Sum of electronic and thermal Energies -248.262391 Eh
Sum of electronic and thermal Enthalpies -248.261447 Eh
Sum of electronic and thermal Free Energies -248.294076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0395 3.4753 3.4755

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.8825 -38.6279 -21.6357 0.0482 -0.0000 0.0813

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