GENERAL INFO

Title: /Tetrahydrofuran Py_Add_Prod
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garay Ruiz, Diego
Formula: C10H15NO3
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: -670.502587646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9601 -2.9388 -0.7367 3.1782

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8957 -88.2760 -76.2777 -6.7994 3.1533 -1.4688

JOB |

Energies

Energy Value Units
SCF Done: -670.502587646 Eh
Zero-point correction 0.244409 Eh
Thermal correction to Energy 0.258483 Eh
Thermal correction to Enthalpy 0.259427 Eh
Thermal correction to Gibbs Free Energy 0.202851 Eh
Sum of electronic and zero-point Energies -670.258179 Eh
Sum of electronic and thermal Energies -670.244104 Eh
Sum of electronic and thermal Enthalpies -670.243160 Eh
Sum of electronic and thermal Free Energies -670.299737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9601 -2.9388 -0.7367 3.1782

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8957 -88.2760 -76.2777 -6.7994 3.1533 -1.4687

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