GENERAL INFO

Title: /C6F5_Bpin/PhI Cu_C6F5_cation
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53675
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C18H8CuF5N2
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 2

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: -1496.69459662 Eh

Spin

S^2

S**2 before annihilation = 0.7533

Dipole moment (Debye)

Dipole moment

X Y Z Total
-35.0638 -7.1506 1.8583 35.8337

Quadrupole moment

XX YY ZZ XY XZ YZ
140.9648 -134.1478 -154.2805 76.9624 -3.4417 3.7755

JOB |

Energies

Energy Value Units
SCF Done: -1496.69459662 Eh
Zero-point correction 0.223198 Eh
Thermal correction to Energy 0.244125 Eh
Thermal correction to Enthalpy 0.245070 Eh
Thermal correction to Gibbs Free Energy 0.170580 Eh
Sum of electronic and zero-point Energies -1496.471398 Eh
Sum of electronic and thermal Energies -1496.450471 Eh
Sum of electronic and thermal Enthalpies -1496.449527 Eh
Sum of electronic and thermal Free Energies -1496.524017 Eh

Spin

S^2

S**2 before annihilation = 0.7533

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-35.0638 -7.1506 1.8583 35.8337

Quadrupole moment

XX YY ZZ XY XZ YZ
140.9648 -134.1478 -154.2805 76.9624 -3.4417 3.7755

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