GENERAL INFO

Title: /pNO2Ph_Bpin/pNMe2_PhI pNO2Ph-pNMe2Ph
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42900
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C14H14N2O2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330

JOB |

Energies

Energy Value Units
SCF Done: -801.808309703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9781 -10.5149 -0.0231 12.0955

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3782 -203.3031 -105.1558 33.9980 -3.5479 -2.5675

JOB |

Energies

Energy Value Units
SCF Done: -801.808309703 Eh
Zero-point correction 0.258111 Eh
Thermal correction to Energy 0.274031 Eh
Thermal correction to Enthalpy 0.274975 Eh
Thermal correction to Gibbs Free Energy 0.212794 Eh
Sum of electronic and zero-point Energies -801.550199 Eh
Sum of electronic and thermal Energies -801.534279 Eh
Sum of electronic and thermal Enthalpies -801.533335 Eh
Sum of electronic and thermal Free Energies -801.595516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9781 -10.5149 -0.0231 12.0955

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3782 -203.3031 -105.1558 33.9980 -3.5479 -2.5675

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