GENERAL INFO

Title: /pMe_Bpin/PhI OATS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42992
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C25H20CuIN2
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: -1283.07195202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2626 -0.8711 -5.9085 9.4029

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1802 -175.3067 -166.1754 -1.1097 17.9064 31.7289

JOB |

Energies

Energy Value Units
SCF Done: -1283.07195202 Eh
Zero-point correction 0.379945 Eh
Thermal correction to Energy 0.406039 Eh
Thermal correction to Enthalpy 0.406983 Eh
Thermal correction to Gibbs Free Energy 0.318842 Eh
Sum of electronic and zero-point Energies -1282.692007 Eh
Sum of electronic and thermal Energies -1282.665913 Eh
Sum of electronic and thermal Enthalpies -1282.664969 Eh
Sum of electronic and thermal Free Energies -1282.753110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2626 -0.8711 -5.9085 9.4029

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1803 -175.3067 -166.1755 -1.1097 17.9064 31.7289

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