GENERAL INFO

Title: tbInt5O_singlet
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2328
Program: Gaussian 16 ES64L-G16RevA.03
Author: Besora, Maria
Formula: C19H19BCl3CuF9N7O2
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
Atomic radii SMD-Coulomb.
Solvent n-Hexane
Eps= 1.881900
Eps(inf)= 1.890350

JOB |

Energies

Energy Value Units
SCF Done: -2434.07922514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6660 -0.6241 2.5103 6.2285

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.6981 -268.9497 -258.6314 -4.7587 17.6117 7.2071

JOB |

Energies

Energy Value Units
SCF Done: -2434.07922514 Eh
Zero-point correction 0.409653 Eh
Thermal correction to Energy 0.451830 Eh
Thermal correction to Enthalpy 0.452774 Eh
Thermal correction to Gibbs Free Energy 0.327331 Eh
Sum of electronic and zero-point Energies -2433.669572 Eh
Sum of electronic and thermal Energies -2433.627396 Eh
Sum of electronic and thermal Enthalpies -2433.626451 Eh
Sum of electronic and thermal Free Energies -2433.751894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6660 -0.6241 2.5103 6.2286

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.6981 -268.9497 -258.6314 -4.7587 17.6116 7.2071

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