GENERAL INFO

Title: /C6F5_Bpin/pNMe2_PhI OATS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43125
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C26H18CuF5IN3
Calculation type: Geometry optimization TS
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: -1873.88975551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6601 -0.7087 -3.9302 9.5366

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2538 -218.8781 -199.5412 4.8635 23.3257 38.9152

JOB |

Energies

Energy Value Units
SCF Done: -1873.88975551 Eh
Zero-point correction 0.385645 Eh
Thermal correction to Energy 0.418276 Eh
Thermal correction to Enthalpy 0.419221 Eh
Thermal correction to Gibbs Free Energy 0.319077 Eh
Sum of electronic and zero-point Energies -1873.504110 Eh
Sum of electronic and thermal Energies -1873.471479 Eh
Sum of electronic and thermal Enthalpies -1873.470535 Eh
Sum of electronic and thermal Free Energies -1873.570679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6602 -0.7087 -3.9302 9.5366

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2538 -218.8782 -199.5413 4.8634 23.3256 38.9151

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