GENERAL INFO

Title: 62-TpF27_Ag_C-pC6H4-CF3-CO2CH2CF3_CH4_Oxy_Int-I
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95513
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C39H11BF33N6O2Ag
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: -5437.14472710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2071 -4.4289 1.0019 6.1902

Quadrupole moment

XX YY ZZ XY XZ YZ
-415.1408 -464.5899 -451.4009 -30.6305 56.3857 -40.1330

JOB |

Energies

Energy Value Units
SCF Done: -5437.14472710 Eh
Zero-point correction 0.498910 Eh
Thermal correction to Energy 0.575034 Eh
Thermal correction to Enthalpy 0.575978 Eh
Thermal correction to Gibbs Free Energy 0.376088 Eh
Sum of electronic and zero-point Energies -5436.645817 Eh
Sum of electronic and thermal Energies -5436.569693 Eh
Sum of electronic and thermal Enthalpies -5436.568749 Eh
Sum of electronic and thermal Free Energies -5436.768639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2071 -4.4288 1.0019 6.1901

Quadrupole moment

XX YY ZZ XY XZ YZ
-415.1409 -464.5896 -451.4005 -30.6304 56.3857 -40.1328

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