GENERAL INFO

Title: 55-TpBr_3Ag_C-pC6H4-CF3-CO2CH2CF3_CH4_Oxy_TS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95520
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C21H11BBr9F6N6O2Ag
Calculation type: Geometry optimization TS
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: -2174.13776125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9310 -6.4452 4.9443 8.3495

Quadrupole moment

XX YY ZZ XY XZ YZ
-352.7304 -321.5688 -257.9094 -37.1547 57.7574 -81.2766

JOB |

Energies

Energy Value Units
SCF Done: -2174.13776125 Eh
Zero-point correction 0.311992 Eh
Thermal correction to Energy 0.361471 Eh
Thermal correction to Enthalpy 0.362415 Eh
Thermal correction to Gibbs Free Energy 0.212324 Eh
Sum of electronic and zero-point Energies -2173.825769 Eh
Sum of electronic and thermal Energies -2173.776290 Eh
Sum of electronic and thermal Enthalpies -2173.775346 Eh
Sum of electronic and thermal Free Energies -2173.925438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9310 -6.4452 4.9443 8.3495

Quadrupole moment

XX YY ZZ XY XZ YZ
-352.7301 -321.5688 -257.9097 -37.1549 57.7574 -81.2767

Report data Creative Commons License
This HTML file Creative Commons License