GENERAL INFO

Title: /OATS pNH2-pCOMe
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42638
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C26H21CuIN3O
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: -1451.76623963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3820 -0.7876 -3.9994 9.3206

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7387 -183.8619 -163.5047 -8.2014 22.7611 38.2706

JOB |

Energies

Energy Value Units
SCF Done: -1451.76623963 Eh
Zero-point correction 0.406821 Eh
Thermal correction to Energy 0.435985 Eh
Thermal correction to Enthalpy 0.436930 Eh
Thermal correction to Gibbs Free Energy 0.342487 Eh
Sum of electronic and zero-point Energies -1451.359419 Eh
Sum of electronic and thermal Energies -1451.330254 Eh
Sum of electronic and thermal Enthalpies -1451.329310 Eh
Sum of electronic and thermal Free Energies -1451.423753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3820 -0.7876 -3.9994 9.3206

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7386 -183.8619 -163.5046 -8.2014 22.7611 38.2706

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