GENERAL INFO

Title: /C6F5_Bpin/pOMe_PhI Cu_Phen_pOMePhC6F5_I
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43110
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C25H15CuF5IN2O
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: -1854.55848263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2181 -10.5292 0.9072 14.0236

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8861 -220.9229 -205.0242 -0.8221 17.3091 30.4591

JOB |

Energies

Energy Value Units
SCF Done: -1854.55848263 Eh
Zero-point correction 0.348454 Eh
Thermal correction to Energy 0.379875 Eh
Thermal correction to Enthalpy 0.380819 Eh
Thermal correction to Gibbs Free Energy 0.281309 Eh
Sum of electronic and zero-point Energies -1854.210029 Eh
Sum of electronic and thermal Energies -1854.178608 Eh
Sum of electronic and thermal Enthalpies -1854.177664 Eh
Sum of electronic and thermal Free Energies -1854.277173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2181 -10.5292 0.9072 14.0236

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8861 -220.9229 -205.0242 -0.8222 17.3091 30.4591

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