GENERAL INFO

Title: 61-TpBrCF32Cu-NCMe
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116478
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C17H4BBr3CuF18N7
Calculation type: Single point Structure
Method(s): B3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -10767.2382075 Eh
Zero-point correction 0.243919 Eh
Thermal correction to Energy 0.289943 Eh
Thermal correction to Enthalpy 0.290887 Eh
Thermal correction to Gibbs Free Energy 0.154463 Eh
Sum of electronic and zero-point Energies -10766.994289 Eh
Sum of electronic and thermal Energies -10766.948265 Eh
Sum of electronic and thermal Enthalpies -10766.947321 Eh
Sum of electronic and thermal Free Energies -10767.083745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8232 -0.2168 8.8922 8.9329

Quadrupole moment

XX YY ZZ XY XZ YZ
-299.4766 -300.3235 -250.7995 0.2378 -5.5709 -0.8548

Report data Creative Commons License
This HTML file Creative Commons License