GENERAL INFO

Title: 07-TpF27-TS-II-III
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95484
Program: Gaussian 16 ES64L-G16RevB.01
Author: Sciortino, Giuseppe
Formula: C29H2BF30N8Ag
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: -4710.09997360 Eh
Zero-point correction 0.328508 Eh
Thermal correction to Energy 0.390916 Eh
Thermal correction to Enthalpy 0.391860 Eh
Thermal correction to Gibbs Free Energy 0.223677 Eh
Sum of electronic and zero-point Energies -4709.771466 Eh
Sum of electronic and thermal Energies -4709.709058 Eh
Sum of electronic and thermal Enthalpies -4709.708114 Eh
Sum of electronic and thermal Free Energies -4709.876297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7184 0.1248 0.2337 2.7313

Quadrupole moment

XX YY ZZ XY XZ YZ
-393.2339 -389.2679 -394.3907 -5.1308 -10.1431 0.3646

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