GENERAL INFO

Title: /C6F5_Bpin/PhI Cu_Phen_C6F5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43146
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C18H8CuF5N2
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: -1496.85187782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0775 -12.8403 -0.9908 16.3527

Quadrupole moment

XX YY ZZ XY XZ YZ
-305.1588 -165.0884 -153.8641 133.3935 19.5421 -6.5136

JOB |

Energies

Energy Value Units
SCF Done: -1496.85187782 Eh
Zero-point correction 0.221629 Eh
Thermal correction to Energy 0.242953 Eh
Thermal correction to Enthalpy 0.243897 Eh
Thermal correction to Gibbs Free Energy 0.169341 Eh
Sum of electronic and zero-point Energies -1496.630249 Eh
Sum of electronic and thermal Energies -1496.608925 Eh
Sum of electronic and thermal Enthalpies -1496.607981 Eh
Sum of electronic and thermal Free Energies -1496.682537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0775 -12.8403 -0.9908 16.3527

Quadrupole moment

XX YY ZZ XY XZ YZ
-305.1587 -165.0884 -153.8641 133.3934 19.5421 -6.5136

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