GENERAL INFO

Title: TpF27Ag-THF
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95476
Program: Gaussian 16 ES64L-G16RevB.01
Author: Sciortino, Giuseppe
Formula: C31H9BF27N6OAg
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: -4456.84678335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3702 -1.6715 -0.4101 6.5986

Quadrupole moment

XX YY ZZ XY XZ YZ
-374.1405 -387.5621 -387.1215 4.2387 -5.0714 -0.8349

JOB |

Energies

Energy Value Units
SCF Done: -4456.84678335 Eh
Zero-point correction 0.411697 Eh
Thermal correction to Energy 0.471758 Eh
Thermal correction to Enthalpy 0.472702 Eh
Thermal correction to Gibbs Free Energy 0.311231 Eh
Sum of electronic and zero-point Energies -4456.435086 Eh
Sum of electronic and thermal Energies -4456.375025 Eh
Sum of electronic and thermal Enthalpies -4456.374081 Eh
Sum of electronic and thermal Free Energies -4456.535552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3701 -1.6715 -0.4101 6.5986

Quadrupole moment

XX YY ZZ XY XZ YZ
-374.1406 -387.5628 -387.1222 4.2389 -5.0714 -0.8348

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