GENERAL INFO

Title: /C6F5_Bpin/mMe_PhI OATS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43171
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C25H15CuF5IN2
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: -1779.23218698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7518 0.4441 -7.5660 11.5773

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5637 -201.0395 -205.6987 2.3181 23.6705 36.7308

JOB |

Energies

Energy Value Units
SCF Done: -1779.23218698 Eh
Zero-point correction 0.338911 Eh
Thermal correction to Energy 0.369476 Eh
Thermal correction to Enthalpy 0.370421 Eh
Thermal correction to Gibbs Free Energy 0.273047 Eh
Sum of electronic and zero-point Energies -1778.893276 Eh
Sum of electronic and thermal Energies -1778.862711 Eh
Sum of electronic and thermal Enthalpies -1778.861766 Eh
Sum of electronic and thermal Free Energies -1778.959140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7518 0.4441 -7.5660 11.5773

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5637 -201.0395 -205.6987 2.3180 23.6705 36.7308

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