GENERAL INFO

Title: 02-TpBrCF3_2Ag-Int-I
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95489
Program: Gaussian 16 ES64L-G16RevB.01
Author: Sciortino, Giuseppe
Formula: C17H2BBr3F21N8Ag
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: -3393.93841007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4904 -3.4746 2.8777 5.1533

Quadrupole moment

XX YY ZZ XY XZ YZ
-291.0572 -324.7125 -257.3025 -20.2796 43.3272 -35.3249

JOB |

Energies

Energy Value Units
SCF Done: -3393.93841007 Eh
Zero-point correction 0.236983 Eh
Thermal correction to Energy 0.286012 Eh
Thermal correction to Enthalpy 0.286956 Eh
Thermal correction to Gibbs Free Energy 0.144842 Eh
Sum of electronic and zero-point Energies -3393.701428 Eh
Sum of electronic and thermal Energies -3393.652398 Eh
Sum of electronic and thermal Enthalpies -3393.651454 Eh
Sum of electronic and thermal Free Energies -3393.793568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4904 -3.4746 2.8777 5.1532

Quadrupole moment

XX YY ZZ XY XZ YZ
-291.0576 -324.7125 -257.3032 -20.2795 43.3270 -35.3247

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