GENERAL INFO

Title: 22-TpBrCF3_2Ag_C-pCF3Ph-CO2CH2CF3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95553
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C26H7BBr3F24N6O2Ag
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: -4080.41118051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0853 -6.7807 0.5304 7.9340

Quadrupole moment

XX YY ZZ XY XZ YZ
-336.4641 -368.8601 -376.6552 -48.3077 37.2762 -73.3643

JOB |

Energies

Energy Value Units
SCF Done: -4080.41118051 Eh
Zero-point correction 0.356246 Eh
Thermal correction to Energy 0.415983 Eh
Thermal correction to Enthalpy 0.416928 Eh
Thermal correction to Gibbs Free Energy 0.246492 Eh
Sum of electronic and zero-point Energies -4080.054934 Eh
Sum of electronic and thermal Energies -4079.995197 Eh
Sum of electronic and thermal Enthalpies -4079.994253 Eh
Sum of electronic and thermal Free Energies -4080.164689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0853 -6.7807 0.5304 7.9341

Quadrupole moment

XX YY ZZ XY XZ YZ
-336.4640 -368.8602 -376.6555 -48.3077 37.2763 -73.3645

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