GENERAL INFO

Title: /C6F5_Bpin/pF_PhI Cu_Phen_pFPhC6F5_I
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43156
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C24H12CuF6IN2
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: -1839.26278292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.5649 -10.5666 1.0746 17.2283

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.6518 -210.2293 -204.6215 -14.1229 9.5968 24.3043

JOB |

Energies

Energy Value Units
SCF Done: -1839.26278292 Eh
Zero-point correction 0.307173 Eh
Thermal correction to Energy 0.336917 Eh
Thermal correction to Enthalpy 0.337861 Eh
Thermal correction to Gibbs Free Energy 0.242242 Eh
Sum of electronic and zero-point Energies -1838.955610 Eh
Sum of electronic and thermal Energies -1838.925866 Eh
Sum of electronic and thermal Enthalpies -1838.924922 Eh
Sum of electronic and thermal Free Energies -1839.020541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.5649 -10.5666 1.0746 17.2283

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.6518 -210.2292 -204.6215 -14.1229 9.5968 24.3043

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