GENERAL INFO

Title: /Tetrahydrofuran Py
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28224
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 TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -248.261392651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.9359 0.0000 2.9359

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.6851 -35.7701 -37.7333 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -248.261392651 Eh
Zero-point correction 0.089442 Eh
Thermal correction to Energy 0.093686 Eh
Thermal correction to Enthalpy 0.094631 Eh
Thermal correction to Gibbs Free Energy 0.062061 Eh
Sum of electronic and zero-point Energies -248.171951 Eh
Sum of electronic and thermal Energies -248.167706 Eh
Sum of electronic and thermal Enthalpies -248.166762 Eh
Sum of electronic and thermal Free Energies -248.199331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.9359 0.0000 2.9359

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.6851 -35.7701 -37.7333 0.0000 0.0000 0.0000

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