GENERAL INFO

Title: /pNO2Ph_Bpin/pNO2_PhI OATS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42893
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C24H16CuIN4O4
Calculation type: Geometry optimization TS
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: -1652.77300852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.1934 -1.0747 -20.4925 23.8700

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0450 -230.2484 -272.7688 0.2678 -4.6358 26.6294

JOB |

Energies

Energy Value Units
SCF Done: -1652.77300852 Eh
Zero-point correction 0.357996 Eh
Thermal correction to Energy 0.387023 Eh
Thermal correction to Enthalpy 0.387967 Eh
Thermal correction to Gibbs Free Energy 0.292872 Eh
Sum of electronic and zero-point Energies -1652.415012 Eh
Sum of electronic and thermal Energies -1652.385986 Eh
Sum of electronic and thermal Enthalpies -1652.385042 Eh
Sum of electronic and thermal Free Energies -1652.480137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.1933 -1.0747 -20.4925 23.8699

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0449 -230.2483 -272.7688 0.2679 -4.6356 26.6293

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