GENERAL INFO

Title: /OATS pCF3-pF
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42688
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C25H16CuF4IN2
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: -1680.02598749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6260 -0.0363 -10.9890 13.9702

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4563 -209.3653 -212.8636 3.9226 6.5102 40.3722

JOB |

Energies

Energy Value Units
SCF Done: -1680.02598749 Eh
Zero-point correction 0.348642 Eh
Thermal correction to Energy 0.377435 Eh
Thermal correction to Enthalpy 0.378380 Eh
Thermal correction to Gibbs Free Energy 0.282994 Eh
Sum of electronic and zero-point Energies -1679.677346 Eh
Sum of electronic and thermal Energies -1679.648552 Eh
Sum of electronic and thermal Enthalpies -1679.647608 Eh
Sum of electronic and thermal Free Energies -1679.742993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6260 -0.0363 -10.9890 13.9702

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4563 -209.3653 -212.8636 3.9226 6.5102 40.3722

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