GENERAL INFO

Title: Int5N_singlet
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2274
Program: Gaussian 16 ES64L-G16RevA.03
Author: Besora, Maria
Formula: C16H13BCl3CuF9N7O2
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: -2316.11924494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2666 -2.0121 -0.9123 8.5567

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.9970 -253.0356 -241.5372 1.9802 1.8411 4.5421

JOB |

Energies

Energy Value Units
SCF Done: -2316.11924494 Eh
Zero-point correction 0.324695 Eh
Thermal correction to Energy 0.362701 Eh
Thermal correction to Enthalpy 0.363645 Eh
Thermal correction to Gibbs Free Energy 0.247736 Eh
Sum of electronic and zero-point Energies -2315.794550 Eh
Sum of electronic and thermal Energies -2315.756544 Eh
Sum of electronic and thermal Enthalpies -2315.755600 Eh
Sum of electronic and thermal Free Energies -2315.871509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2666 -2.0121 -0.9123 8.5567

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.9971 -253.0356 -241.5372 1.9802 1.8411 4.5421

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