GENERAL INFO

Title: /pCF3_Bpin/pNMe2_PhI OATS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43071
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C27H22CuF3IN3
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: -1714.77160757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7343 2.5097 -4.8248 9.4550

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2990 -212.4091 -201.1289 7.6130 12.6374 63.5426

JOB |

Energies

Energy Value Units
SCF Done: -1714.77160757 Eh
Zero-point correction 0.430591 Eh
Thermal correction to Energy 0.462861 Eh
Thermal correction to Enthalpy 0.463805 Eh
Thermal correction to Gibbs Free Energy 0.360790 Eh
Sum of electronic and zero-point Energies -1714.341017 Eh
Sum of electronic and thermal Energies -1714.308747 Eh
Sum of electronic and thermal Enthalpies -1714.307803 Eh
Sum of electronic and thermal Free Energies -1714.410818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7343 2.5097 -4.8248 9.4550

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2990 -212.4090 -201.1289 7.6130 12.6374 63.5426

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