GENERAL INFO

Title: /OATS pCN-pNH2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42673
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C25H18CuIN4
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: -1391.36436527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1849 4.8570 -9.4964 13.4449

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9451 -191.5168 -208.8417 15.6185 2.9208 79.8772

JOB |

Energies

Energy Value Units
SCF Done: -1391.36436527 Eh
Zero-point correction 0.367856 Eh
Thermal correction to Energy 0.395308 Eh
Thermal correction to Enthalpy 0.396252 Eh
Thermal correction to Gibbs Free Energy 0.306010 Eh
Sum of electronic and zero-point Energies -1390.996509 Eh
Sum of electronic and thermal Energies -1390.969057 Eh
Sum of electronic and thermal Enthalpies -1390.968113 Eh
Sum of electronic and thermal Free Energies -1391.058356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1849 4.8570 -9.4964 13.4449

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9452 -191.5167 -208.8415 15.6185 2.9208 79.8771

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