GENERAL INFO

Title: /C6F5_Bpin/mMe_PhI Cu_Phen_C6F5_mMePhI
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43172
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: -1779.27072365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1770 12.4578 -3.9060 13.7077

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.3023 -98.5014 -233.6670 9.5062 44.7852 41.0448

JOB |

Energies

Energy Value Units
SCF Done: -1779.27072365 Eh
Zero-point correction 0.340301 Eh
Thermal correction to Energy 0.371351 Eh
Thermal correction to Enthalpy 0.372295 Eh
Thermal correction to Gibbs Free Energy 0.273225 Eh
Sum of electronic and zero-point Energies -1778.930422 Eh
Sum of electronic and thermal Energies -1778.899373 Eh
Sum of electronic and thermal Enthalpies -1778.898428 Eh
Sum of electronic and thermal Free Energies -1778.997499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1770 12.4578 -3.9060 13.7077

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.3022 -98.5014 -233.6669 9.5062 44.7854 41.0448

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