GENERAL INFO

Title: 58-TpBrCF3_2Ag_C-pC6H4-CF3-CO2CH2CF3_CH4_Oxy_Int-I
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95517
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C27H11BBr3F24N6O2Ag
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: -4120.94601273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6387 -7.1709 0.2217 8.5433

Quadrupole moment

XX YY ZZ XY XZ YZ
-337.9055 -365.5183 -398.9881 -41.8032 47.4007 -60.6964

JOB |

Energies

Energy Value Units
SCF Done: -4120.94601273 Eh
Zero-point correction 0.402930 Eh
Thermal correction to Energy 0.466687 Eh
Thermal correction to Enthalpy 0.467631 Eh
Thermal correction to Gibbs Free Energy 0.290055 Eh
Sum of electronic and zero-point Energies -4120.543083 Eh
Sum of electronic and thermal Energies -4120.479326 Eh
Sum of electronic and thermal Enthalpies -4120.478382 Eh
Sum of electronic and thermal Free Energies -4120.655958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6387 -7.1709 0.2217 8.5433

Quadrupole moment

XX YY ZZ XY XZ YZ
-337.9058 -365.5182 -398.9874 -41.8030 47.4005 -60.6964

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