GENERAL INFO

Title: /C6F5_Bpin/pF_PhI OATS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43155
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C24H12CuF6IN2
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: -1839.14188957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2337 0.3086 -9.8977 13.5396

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1125 -201.5495 -213.0094 -1.6298 20.4863 30.4950

JOB |

Energies

Energy Value Units
SCF Done: -1839.14188957 Eh
Zero-point correction 0.303233 Eh
Thermal correction to Energy 0.332805 Eh
Thermal correction to Enthalpy 0.333749 Eh
Thermal correction to Gibbs Free Energy 0.238496 Eh
Sum of electronic and zero-point Energies -1838.838657 Eh
Sum of electronic and thermal Energies -1838.809085 Eh
Sum of electronic and thermal Enthalpies -1838.808140 Eh
Sum of electronic and thermal Free Energies -1838.903394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2337 0.3086 -9.8977 13.5396

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1123 -201.5495 -213.0094 -1.6299 20.4864 30.4950

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