GENERAL INFO

Title: 64-TpBr_3Ag_CHCF3_CH4_Int-I
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95511
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C12H6BBr9F3N6Ag
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: -1378.12409095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7817 0.0773 -0.7451 1.9328

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.3348 -287.6827 -277.4326 -0.9150 -9.8648 -1.9003

JOB |

Energies

Energy Value Units
SCF Done: -1378.12409095 Eh
Zero-point correction 0.183219 Eh
Thermal correction to Energy 0.222100 Eh
Thermal correction to Enthalpy 0.223044 Eh
Thermal correction to Gibbs Free Energy 0.097972 Eh
Sum of electronic and zero-point Energies -1377.940872 Eh
Sum of electronic and thermal Energies -1377.901991 Eh
Sum of electronic and thermal Enthalpies -1377.901047 Eh
Sum of electronic and thermal Free Energies -1378.026118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7817 0.0773 -0.7451 1.9327

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.3347 -287.6828 -277.4326 -0.9150 -9.8648 -1.9003

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