GENERAL INFO

Title: 09-TpF27Ag-Int-III
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95482
Program: Gaussian 16 ES64L-G16RevB.01
Author: Sciortino, Giuseppe
Formula: C29H2BF30N6Ag
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 (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: -4600.57478539 Eh
Zero-point correction 0.322219 Eh
Thermal correction to Energy 0.380503 Eh
Thermal correction to Enthalpy 0.381447 Eh
Thermal correction to Gibbs Free Energy 0.224687 Eh
Sum of electronic and zero-point Energies -4600.252566 Eh
Sum of electronic and thermal Energies -4600.194282 Eh
Sum of electronic and thermal Enthalpies -4600.193338 Eh
Sum of electronic and thermal Free Energies -4600.350099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3972 -0.6992 -1.2427 2.7892

Quadrupole moment

XX YY ZZ XY XZ YZ
-385.6533 -379.0012 -382.2869 3.7734 -1.3040 2.4478

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