GENERAL INFO

Title: 03-TpBrCF3_2Ag
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95572
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C15HBBr3F18N6Ag
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
Atomic radii SMD-Coulomb.
Solvent n-Hexane
Eps= 1.881900
Eps(inf)= 1.890350

JOB |

Energies

Energy Value Units
SCF Done: -2908.13217373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1747 -2.8799 0.5643 3.1610

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.5886 -285.7699 -270.0408 -12.9469 14.1198 -27.4154

JOB |

Energies

Energy Value Units
SCF Done: -2908.13217373 Eh
Zero-point correction 0.197138 Eh
Thermal correction to Energy 0.238354 Eh
Thermal correction to Enthalpy 0.239298 Eh
Thermal correction to Gibbs Free Energy 0.114634 Eh
Sum of electronic and zero-point Energies -2907.935035 Eh
Sum of electronic and thermal Energies -2907.893820 Eh
Sum of electronic and thermal Enthalpies -2907.892876 Eh
Sum of electronic and thermal Free Energies -2908.017540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1747 -2.8799 0.5643 3.1610

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.5884 -285.7699 -270.0408 -12.9470 14.1198 -27.4156

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