GENERAL INFO

Title: 08-TpF27-Int-II
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95483
Program: Gaussian 16 ES64L-G16RevB.01
Author: Sciortino, Giuseppe
Formula: C29H2BF30N8Ag
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: -4710.10426820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2634 -1.0741 0.1582 2.5103

Quadrupole moment

XX YY ZZ XY XZ YZ
-393.1269 -392.4919 -390.1239 -2.3297 -8.1759 -3.4674

JOB |

Energies

Energy Value Units
SCF Done: -4710.10426820 Eh
Zero-point correction 0.328703 Eh
Thermal correction to Energy 0.391894 Eh
Thermal correction to Enthalpy 0.392839 Eh
Thermal correction to Gibbs Free Energy 0.221879 Eh
Sum of electronic and zero-point Energies -4709.775565 Eh
Sum of electronic and thermal Energies -4709.712374 Eh
Sum of electronic and thermal Enthalpies -4709.711430 Eh
Sum of electronic and thermal Free Energies -4709.882389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2634 -1.0741 0.1582 2.5103

Quadrupole moment

XX YY ZZ XY XZ YZ
-393.1269 -392.4919 -390.1240 -2.3297 -8.1759 -3.4673

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