GENERAL INFO

Title: /C6F5_Bpin/pNMe2_PhI Cu_phen_C6F5_pNMe2PhI
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43127
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C26H18CuF5IN3
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: -1873.93042892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4471 14.5446 1.2300 16.3865

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.6104 -96.4973 -195.8669 25.9378 54.0344 69.5960

JOB |

Energies

Energy Value Units
SCF Done: -1873.93042892 Eh
Zero-point correction 0.386500 Eh
Thermal correction to Energy 0.420053 Eh
Thermal correction to Enthalpy 0.420997 Eh
Thermal correction to Gibbs Free Energy 0.316729 Eh
Sum of electronic and zero-point Energies -1873.543929 Eh
Sum of electronic and thermal Energies -1873.510376 Eh
Sum of electronic and thermal Enthalpies -1873.509432 Eh
Sum of electronic and thermal Free Energies -1873.613700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4471 14.5446 1.2300 16.3865

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.6104 -96.4972 -195.8670 25.9378 54.0344 69.5960

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