GENERAL INFO

Title: /C6F5_Bpin/PhI Cu_Phen_C6F5_Ph_I
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53674
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C24H13CuF5IN2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Frozen section

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: -1739.93500171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8797 -2.4412 -7.4353 10.4198

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.2643 -215.9582 -209.8818 -61.1993 3.5857 -20.2770

JOB |

Energies

Energy Value Units
SCF Done: -1739.93500171 Eh
Zero-point correction 0.313735 Eh
Thermal correction to Energy 0.342659 Eh
Thermal correction to Enthalpy 0.343603 Eh
Thermal correction to Gibbs Free Energy 0.250706 Eh
Sum of electronic and zero-point Energies -1739.621267 Eh
Sum of electronic and thermal Energies -1739.592343 Eh
Sum of electronic and thermal Enthalpies -1739.591399 Eh
Sum of electronic and thermal Free Energies -1739.684296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8797 -2.4412 -7.4353 10.4198

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.2642 -215.9582 -209.8818 -61.1993 3.5857 -20.2770

Report data Creative Commons License
This HTML file Creative Commons License