GENERAL INFO

Title: 59-TpBrCF3_2Ag_C-pC6H4-CF3-CO2CH2CF3_CH4_Oxy_TS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95516
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C27H11BBr3F24N6O2Ag
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: -4120.92759526 Eh
Zero-point correction 0.401904 Eh
Thermal correction to Energy 0.463526 Eh
Thermal correction to Enthalpy 0.464470 Eh
Thermal correction to Gibbs Free Energy 0.293668 Eh
Sum of electronic and zero-point Energies -4120.525691 Eh
Sum of electronic and thermal Energies -4120.464070 Eh
Sum of electronic and thermal Enthalpies -4120.463126 Eh
Sum of electronic and thermal Free Energies -4120.633927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6248 -6.1648 4.8724 8.2845

Quadrupole moment

XX YY ZZ XY XZ YZ
-371.2465 -372.2915 -299.3143 -31.8900 62.9761 -65.3621

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