GENERAL INFO

Title: 61-k2-TpF27Ag_C-pC6H4-CF3-CO2CH2CF3_CH4_Ethoxy_TS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95514
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C39H11BF33N6O2Ag
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 (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: -5437.12434527 Eh
Zero-point correction 0.498161 Eh
Thermal correction to Energy 0.572008 Eh
Thermal correction to Enthalpy 0.572952 Eh
Thermal correction to Gibbs Free Energy 0.376680 Eh
Sum of electronic and zero-point Energies -5436.626184 Eh
Sum of electronic and thermal Energies -5436.552337 Eh
Sum of electronic and thermal Enthalpies -5436.551393 Eh
Sum of electronic and thermal Free Energies -5436.747665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9442 -4.2988 5.0631 6.7087

Quadrupole moment

XX YY ZZ XY XZ YZ
-481.4787 -463.3000 -367.2925 -8.9144 21.3322 -49.8453

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