GENERAL INFO

Title: /pCF3_Bpin/PhI OATS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43080
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C25H17CuF3IN2
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: -1580.79467811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9781 1.6346 -9.0766 12.1945

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1185 -199.3786 -201.4513 1.0169 14.4694 49.8204

JOB |

Energies

Energy Value Units
SCF Done: -1580.79467811 Eh
Zero-point correction 0.357062 Eh
Thermal correction to Energy 0.384903 Eh
Thermal correction to Enthalpy 0.385847 Eh
Thermal correction to Gibbs Free Energy 0.292784 Eh
Sum of electronic and zero-point Energies -1580.437616 Eh
Sum of electronic and thermal Energies -1580.409775 Eh
Sum of electronic and thermal Enthalpies -1580.408831 Eh
Sum of electronic and thermal Free Energies -1580.501894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9781 1.6346 -9.0766 12.1945

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1185 -199.3786 -201.4514 1.0170 14.4694 49.8204

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