GENERAL INFO

Title: /C6F5_Bpin/pCF3_PhI OATS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43163
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C25H12CuF8IN2
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: -2076.94973387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3876 -0.8395 -11.6618 15.6398

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0342 -219.5843 -236.1413 -3.8283 15.8314 23.9308

JOB |

Energies

Energy Value Units
SCF Done: -2076.94973387 Eh
Zero-point correction 0.316074 Eh
Thermal correction to Energy 0.348395 Eh
Thermal correction to Enthalpy 0.349340 Eh
Thermal correction to Gibbs Free Energy 0.247075 Eh
Sum of electronic and zero-point Energies -2076.633660 Eh
Sum of electronic and thermal Energies -2076.601339 Eh
Sum of electronic and thermal Enthalpies -2076.600394 Eh
Sum of electronic and thermal Free Energies -2076.702659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3876 -0.8395 -11.6618 15.6398

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0342 -219.5843 -236.1414 -3.8284 15.8314 23.9308

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