GENERAL INFO

Title: Int3ON_singlet
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2336
Program: Gaussian 16 ES64L-G16RevA.03
Author: Besora, Maria
Formula: C15H9BCl3CuF9N7O2
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: -2275.47922213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1708 2.8827 4.8142 10.7513

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.6036 -239.7866 -238.1917 -4.9012 0.6878 1.9852

JOB |

Energies

Energy Value Units
SCF Done: -2275.47922213 Eh
Zero-point correction 0.271820 Eh
Thermal correction to Energy 0.306986 Eh
Thermal correction to Enthalpy 0.307930 Eh
Thermal correction to Gibbs Free Energy 0.198447 Eh
Sum of electronic and zero-point Energies -2275.207402 Eh
Sum of electronic and thermal Energies -2275.172237 Eh
Sum of electronic and thermal Enthalpies -2275.171292 Eh
Sum of electronic and thermal Free Energies -2275.280775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1708 2.8827 4.8142 10.7513

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.6036 -239.7866 -238.1916 -4.9013 0.6878 1.9852

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