GENERAL INFO

Title: 20-TpBrCF3_2Ag_CHCF3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95555
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C17H2BBr3F21N6Ag
Calculation type: Geometry optimization Minimum
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 (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent n-Hexane
Eps= 1.881900
Eps(inf)= 1.890350

JOB |

Energies

Energy Value Units
SCF Done: -3284.37200683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9772 -2.9790 0.5977 3.1917

Quadrupole moment

XX YY ZZ XY XZ YZ
-294.3963 -308.0898 -297.1075 -14.7189 12.6789 -23.8250

JOB |

Energies

Energy Value Units
SCF Done: -3284.37200683 Eh
Zero-point correction 0.226199 Eh
Thermal correction to Energy 0.273229 Eh
Thermal correction to Enthalpy 0.274173 Eh
Thermal correction to Gibbs Free Energy 0.135480 Eh
Sum of electronic and zero-point Energies -3284.145807 Eh
Sum of electronic and thermal Energies -3284.098778 Eh
Sum of electronic and thermal Enthalpies -3284.097834 Eh
Sum of electronic and thermal Free Energies -3284.236527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9772 -2.9790 0.5977 3.1917

Quadrupole moment

XX YY ZZ XY XZ YZ
-294.3964 -308.0898 -297.1076 -14.7189 12.6789 -23.8250

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