GENERAL INFO

Title: 06-TpF27-Int-I
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95485
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: -4710.14324827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8666 0.4837 1.1457 5.0230

Quadrupole moment

XX YY ZZ XY XZ YZ
-392.6468 -396.1716 -390.1067 -3.7165 -6.7853 -1.6278

JOB |

Energies

Energy Value Units
SCF Done: -4710.14324827 Eh
Zero-point correction 0.332907 Eh
Thermal correction to Energy 0.394183 Eh
Thermal correction to Enthalpy 0.395127 Eh
Thermal correction to Gibbs Free Energy 0.231111 Eh
Sum of electronic and zero-point Energies -4709.810341 Eh
Sum of electronic and thermal Energies -4709.749065 Eh
Sum of electronic and thermal Enthalpies -4709.748121 Eh
Sum of electronic and thermal Free Energies -4709.912137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8667 0.4837 1.1457 5.0230

Quadrupole moment

XX YY ZZ XY XZ YZ
-392.6468 -396.1716 -390.1068 -3.7165 -6.7854 -1.6279

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