GENERAL INFO

Title: c5h5n_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/66941
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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

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Energies

Energy Value Units
SCF Done: -248.359010269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0370 3.2689 3.2691

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.1581 -38.5996 -22.4920 0.0469 0.0000 0.0774

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Energies

Energy Value Units
SCF Done: -248.359010269 Eh
Zero-point correction 0.088524 Eh
Thermal correction to Energy 0.092804 Eh
Thermal correction to Enthalpy 0.093748 Eh
Thermal correction to Gibbs Free Energy 0.061121 Eh
Sum of electronic and zero-point Energies -248.270486 Eh
Sum of electronic and thermal Energies -248.266206 Eh
Sum of electronic and thermal Enthalpies -248.265262 Eh
Sum of electronic and thermal Free Energies -248.297890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0370 3.2689 3.2691

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.1581 -38.5996 -22.4920 0.0469 0.0000 0.0774

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