GENERAL INFO

Title: tbInt5N_singlet
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2327
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: -2434.07856916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0284 -0.2606 1.8884 8.2517

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.8815 -264.5440 -265.7529 5.3464 -9.1637 -8.6379

JOB |

Energies

Energy Value Units
SCF Done: -2434.07856916 Eh
Zero-point correction 0.410436 Eh
Thermal correction to Energy 0.452376 Eh
Thermal correction to Enthalpy 0.453320 Eh
Thermal correction to Gibbs Free Energy 0.327745 Eh
Sum of electronic and zero-point Energies -2433.668133 Eh
Sum of electronic and thermal Energies -2433.626193 Eh
Sum of electronic and thermal Enthalpies -2433.625249 Eh
Sum of electronic and thermal Free Energies -2433.750824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0284 -0.2606 1.8884 8.2517

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.8813 -264.5439 -265.7528 5.3465 -9.1637 -8.6379

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