GENERAL INFO

Title: 53-TpBr_3Ag_C-pC6H4-CF3-CO2CH2CF3_CH4_Ethoxy_TS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95522
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: -2174.13482154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4048 1.8882 -0.5548 7.6618

Quadrupole moment

XX YY ZZ XY XZ YZ
-326.8491 -379.9610 -359.1166 6.4704 -10.0713 -2.8847

JOB |

Energies

Energy Value Units
SCF Done: -2174.13482154 Eh
Zero-point correction 0.311916 Eh
Thermal correction to Energy 0.361389 Eh
Thermal correction to Enthalpy 0.362334 Eh
Thermal correction to Gibbs Free Energy 0.212774 Eh
Sum of electronic and zero-point Energies -2173.822905 Eh
Sum of electronic and thermal Energies -2173.773432 Eh
Sum of electronic and thermal Enthalpies -2173.772488 Eh
Sum of electronic and thermal Free Energies -2173.922047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4048 1.8882 -0.5548 7.6618

Quadrupole moment

XX YY ZZ XY XZ YZ
-326.8491 -379.9609 -359.1165 6.4704 -10.0713 -2.8848

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