GENERAL INFO

Title: 57-TpBrCF3_2Ag_C-pC6H4-CF3-CO2CH2CF3_CH4_Ethoxy_TS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95518
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: -4120.92191300 Eh
Zero-point correction 0.402078 Eh
Thermal correction to Energy 0.463882 Eh
Thermal correction to Enthalpy 0.464826 Eh
Thermal correction to Gibbs Free Energy 0.291597 Eh
Sum of electronic and zero-point Energies -4120.519835 Eh
Sum of electronic and thermal Energies -4120.458031 Eh
Sum of electronic and thermal Enthalpies -4120.457087 Eh
Sum of electronic and thermal Free Energies -4120.630316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1813 1.2875 0.4207 7.3080

Quadrupole moment

XX YY ZZ XY XZ YZ
-385.7402 -410.1960 -387.7540 7.1592 1.1045 -0.5703

Report data Creative Commons License
This HTML file Creative Commons License