GENERAL INFO

Title: /pNO2Ph_Bpin/pNO2_PhI pNO2Ph-pNO2Ph
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42892
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C12H8N2O4
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: -872.333427504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0042 -0.0056 -0.0161 0.0176

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2447 -158.3905 -96.9710 36.2820 -3.3579 -2.5731

JOB |

Energies

Energy Value Units
SCF Done: -872.333427504 Eh
Zero-point correction 0.187408 Eh
Thermal correction to Energy 0.201367 Eh
Thermal correction to Enthalpy 0.202312 Eh
Thermal correction to Gibbs Free Energy 0.144287 Eh
Sum of electronic and zero-point Energies -872.146020 Eh
Sum of electronic and thermal Energies -872.132060 Eh
Sum of electronic and thermal Enthalpies -872.131116 Eh
Sum of electronic and thermal Free Energies -872.189140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0042 -0.0056 -0.0161 0.0176

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2447 -158.3905 -96.9710 36.2820 -3.3579 -2.5731

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