GENERAL INFO

Title: /C6F5_Bpin/mMe_PhI Cu_Phen_C6F5mMePh_I
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43170
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: -1779.35147030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.4654 -7.9617 2.2702 15.8069

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.8445 -200.2829 -209.6027 -12.5784 11.3131 29.5859

JOB |

Energies

Energy Value Units
SCF Done: -1779.35147030 Eh
Zero-point correction 0.343303 Eh
Thermal correction to Energy 0.373840 Eh
Thermal correction to Enthalpy 0.374784 Eh
Thermal correction to Gibbs Free Energy 0.278028 Eh
Sum of electronic and zero-point Energies -1779.008168 Eh
Sum of electronic and thermal Energies -1778.977630 Eh
Sum of electronic and thermal Enthalpies -1778.976686 Eh
Sum of electronic and thermal Free Energies -1779.073443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.4653 -7.9617 2.2702 15.8069

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.8446 -200.2830 -209.6027 -12.5784 11.3131 29.5859

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