GENERAL INFO

Title: /OATS pOMe-mNO2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42614
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C25H19CuIN3O3
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: -1562.78342685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0655 -2.6408 -9.1431 9.9984

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4470 -221.5378 -182.5442 18.2998 33.9881 12.1945

JOB |

Energies

Energy Value Units
SCF Done: -1562.78342685 Eh
Zero-point correction 0.387837 Eh
Thermal correction to Energy 0.417251 Eh
Thermal correction to Enthalpy 0.418195 Eh
Thermal correction to Gibbs Free Energy 0.321816 Eh
Sum of electronic and zero-point Energies -1562.395590 Eh
Sum of electronic and thermal Energies -1562.366176 Eh
Sum of electronic and thermal Enthalpies -1562.365231 Eh
Sum of electronic and thermal Free Energies -1562.461611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0655 -2.6408 -9.1431 9.9984

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4471 -221.5378 -182.5442 18.2998 33.9881 12.1945

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