GENERAL INFO

Title: /Methanol Py
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garay Ruiz, Diego
Formula: C5H5N
Calculation type: Geometry optimization Minimum
Method(s): WB97XD - 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 Methanol
Eps= 32.613000
Eps(inf)= 1.765709

JOB |

Energies

Energy Value Units
SCF Done: -248.261466457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.1025 0.0000 3.1025

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.4244 -35.7511 -37.7607 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -248.261466457 Eh
Zero-point correction 0.089508 Eh
Thermal correction to Energy 0.093748 Eh
Thermal correction to Enthalpy 0.094692 Eh
Thermal correction to Gibbs Free Energy 0.062131 Eh
Sum of electronic and zero-point Energies -248.171958 Eh
Sum of electronic and thermal Energies -248.167718 Eh
Sum of electronic and thermal Enthalpies -248.166774 Eh
Sum of electronic and thermal Free Energies -248.199336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.1025 0.0000 3.1025

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.4244 -35.7511 -37.7607 0.0000 0.0000 0.0000

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