GENERAL INFO

Title: /C6F5_Bpin/pCF3_PhI Cu_Phen_C6F5_pCF3PhC6F5_I
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43165
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C25H12CuF8IN2
Calculation type: Geometry optimization Minimum
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: -2077.06906841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.4136 -12.2036 0.7363 18.9003

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.6599 -235.7249 -222.8469 -19.3266 6.2143 19.0823

JOB |

Energies

Energy Value Units
SCF Done: -2077.06906841 Eh
Zero-point correction 0.319951 Eh
Thermal correction to Energy 0.352571 Eh
Thermal correction to Enthalpy 0.353515 Eh
Thermal correction to Gibbs Free Energy 0.248683 Eh
Sum of electronic and zero-point Energies -2076.749117 Eh
Sum of electronic and thermal Energies -2076.716497 Eh
Sum of electronic and thermal Enthalpies -2076.715553 Eh
Sum of electronic and thermal Free Energies -2076.820385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.4136 -12.2036 0.7363 18.9003

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.6600 -235.7249 -222.8469 -19.3266 6.2143 19.0823

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