GENERAL INFO

Title: 14-TSSec-EthOxyB
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95561
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C22H15BBr3F18N6O2Ag
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

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: -3333.74059430 Eh
Zero-point correction 0.397764 Eh
Thermal correction to Energy 0.450495 Eh
Thermal correction to Enthalpy 0.451439 Eh
Thermal correction to Gibbs Free Energy 0.303904 Eh
Sum of electronic and zero-point Energies -3333.342831 Eh
Sum of electronic and thermal Energies -3333.290100 Eh
Sum of electronic and thermal Enthalpies -3333.289156 Eh
Sum of electronic and thermal Free Energies -3333.436690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5839 -7.3284 1.1224 7.4368

Quadrupole moment

XX YY ZZ XY XZ YZ
-344.9289 -313.4887 -316.7874 -26.2556 -8.5073 -78.2130

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