GENERAL INFO

Title: /C6F5_Bpin/pMe_PhI Cu_Phen_pMePhC6F5_I
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43134
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C25H15CuF5IN2
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: -1779.35094147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.4308 -8.3508 2.1982 15.1358

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5858 -198.2966 -206.4053 -6.4291 13.6996 32.4709

JOB |

Energies

Energy Value Units
SCF Done: -1779.35094147 Eh
Zero-point correction 0.343050 Eh
Thermal correction to Energy 0.373750 Eh
Thermal correction to Enthalpy 0.374694 Eh
Thermal correction to Gibbs Free Energy 0.276571 Eh
Sum of electronic and zero-point Energies -1779.007891 Eh
Sum of electronic and thermal Energies -1778.977192 Eh
Sum of electronic and thermal Enthalpies -1778.976247 Eh
Sum of electronic and thermal Free Energies -1779.074371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.4308 -8.3508 2.1982 15.1358

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5859 -198.2966 -206.4053 -6.4292 13.6995 32.4709

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