GENERAL INFO

Title: /Toluene Py
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28214
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 Toluene
Eps= 2.374100
Eps(inf)= 2.238315

JOB |

Energies

Energy Value Units
SCF Done: -248.260135102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.6105 0.0000 2.6105

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.2490 -35.8208 -37.6737 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -248.260135102 Eh
Zero-point correction 0.089459 Eh
Thermal correction to Energy 0.093705 Eh
Thermal correction to Enthalpy 0.094649 Eh
Thermal correction to Gibbs Free Energy 0.062079 Eh
Sum of electronic and zero-point Energies -248.170676 Eh
Sum of electronic and thermal Energies -248.166430 Eh
Sum of electronic and thermal Enthalpies -248.165486 Eh
Sum of electronic and thermal Free Energies -248.198056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.6105 0.0000 2.6105

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.2490 -35.8208 -37.6737 0.0000 0.0000 0.0000

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