GENERAL INFO

Title: 01-TpBrCF3_2Ag_CHCF3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95574
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C17H2BBr3F21N6Ag
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-Hexane
Eps= 1.881900
Eps(inf)= 1.890350

JOB |

Energies

Energy Value Units
SCF Done: -3284.37224078 Eh
Zero-point correction 0.226167 Eh
Thermal correction to Energy 0.273198 Eh
Thermal correction to Enthalpy 0.274142 Eh
Thermal correction to Gibbs Free Energy 0.134585 Eh
Sum of electronic and zero-point Energies -3284.146074 Eh
Sum of electronic and thermal Energies -3284.099043 Eh
Sum of electronic and thermal Enthalpies -3284.098098 Eh
Sum of electronic and thermal Free Energies -3284.237656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9965 -3.0030 0.6341 3.2269

Quadrupole moment

XX YY ZZ XY XZ YZ
-294.4558 -308.2601 -296.6194 -14.8339 13.0859 -24.1350

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