GENERAL INFO

Title: /OATS pCN-pOMe
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42671
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C26H19CuIN3O
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: -1450.53099036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9219 3.1901 -11.0345 12.9231

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4409 -220.9010 -213.9688 12.9112 18.4245 70.0957

JOB |

Energies

Energy Value Units
SCF Done: -1450.53099036 Eh
Zero-point correction 0.383862 Eh
Thermal correction to Energy 0.412551 Eh
Thermal correction to Enthalpy 0.413495 Eh
Thermal correction to Gibbs Free Energy 0.319473 Eh
Sum of electronic and zero-point Energies -1450.147128 Eh
Sum of electronic and thermal Energies -1450.118440 Eh
Sum of electronic and thermal Enthalpies -1450.117495 Eh
Sum of electronic and thermal Free Energies -1450.211518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9219 3.1901 -11.0345 12.9231

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4410 -220.9011 -213.9689 12.9112 18.4245 70.0958

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