GENERAL INFO

Title: /Chlorobenzene Py_Add_Prod
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28417
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 ChloroBenzene
Eps= 5.696800
Eps(inf)= 2.322881

JOB |

Energies

Energy Value Units
SCF Done: -670.503457815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9412 -2.8973 -0.7019 3.1262

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8978 -88.2226 -76.4597 -6.6548 3.1210 -1.5381

JOB |

Energies

Energy Value Units
SCF Done: -670.503457815 Eh
Zero-point correction 0.244604 Eh
Thermal correction to Energy 0.258608 Eh
Thermal correction to Enthalpy 0.259553 Eh
Thermal correction to Gibbs Free Energy 0.203536 Eh
Sum of electronic and zero-point Energies -670.258854 Eh
Sum of electronic and thermal Energies -670.244849 Eh
Sum of electronic and thermal Enthalpies -670.243905 Eh
Sum of electronic and thermal Free Energies -670.299922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9412 -2.8973 -0.7019 3.1262

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8978 -88.2227 -76.4597 -6.6548 3.1210 -1.5381

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