GENERAL INFO

Title: /pCF3_Bpin/pNMe2_PhI Cu_Phen_pCF3Ph_pNMe2PhI
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43073
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C27H22CuF3IN3
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: -1714.81263672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0809 11.3969 -3.2224 12.5271

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.5206 -135.6882 -246.5950 8.5721 58.8965 68.6385

JOB |

Energies

Energy Value Units
SCF Done: -1714.81263672 Eh
Zero-point correction 0.431892 Eh
Thermal correction to Energy 0.464583 Eh
Thermal correction to Enthalpy 0.465527 Eh
Thermal correction to Gibbs Free Energy 0.360609 Eh
Sum of electronic and zero-point Energies -1714.380744 Eh
Sum of electronic and thermal Energies -1714.348054 Eh
Sum of electronic and thermal Enthalpies -1714.347109 Eh
Sum of electronic and thermal Free Energies -1714.452027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0809 11.3969 -3.2224 12.5271

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.5206 -135.6882 -246.5953 8.5721 58.8964 68.6385

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