GENERAL INFO

Title: /OATS pH-mmF
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42656
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C24H16CuF2IN2
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

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: -1442.21480003 Eh
Zero-point correction 0.335325 Eh
Thermal correction to Energy 0.361458 Eh
Thermal correction to Enthalpy 0.362402 Eh
Thermal correction to Gibbs Free Energy 0.273938 Eh
Sum of electronic and zero-point Energies -1441.879475 Eh
Sum of electronic and thermal Energies -1441.853342 Eh
Sum of electronic and thermal Enthalpies -1441.852398 Eh
Sum of electronic and thermal Free Energies -1441.940862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6845 -2.9825 -8.7096 11.9919

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6402 -185.0894 -172.3775 3.2339 13.2488 23.7156

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