GENERAL INFO

Title: 54-TpBr_3Ag_C-pC6H4-CF3-CO2CH2CF3_CH4_Oxy_Int-I
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95521
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C21H11BBr9F6N6O2Ag
Calculation type: Geometry optimization Minimum
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: -2174.16290170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9848 -5.6539 0.1995 7.5402

Quadrupole moment

XX YY ZZ XY XZ YZ
-297.8322 -321.5929 -362.0398 -52.1255 58.6457 -49.8227

JOB |

Energies

Energy Value Units
SCF Done: -2174.16290170 Eh
Zero-point correction 0.312794 Eh
Thermal correction to Energy 0.364531 Eh
Thermal correction to Enthalpy 0.365476 Eh
Thermal correction to Gibbs Free Energy 0.209847 Eh
Sum of electronic and zero-point Energies -2173.850108 Eh
Sum of electronic and thermal Energies -2173.798370 Eh
Sum of electronic and thermal Enthalpies -2173.797426 Eh
Sum of electronic and thermal Free Energies -2173.953054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9848 -5.6539 0.1995 7.5402

Quadrupole moment

XX YY ZZ XY XZ YZ
-297.8325 -321.5933 -362.0397 -52.1253 58.6457 -49.8226

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