GENERAL INFO

Title: ibInt5O_singlet
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2329
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: -2434.08121344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6433 -0.3931 2.3688 6.1330

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.6610 -269.8374 -255.9940 -4.9259 17.9042 7.3361

JOB |

Energies

Energy Value Units
SCF Done: -2434.08121344 Eh
Zero-point correction 0.408529 Eh
Thermal correction to Energy 0.450819 Eh
Thermal correction to Enthalpy 0.451763 Eh
Thermal correction to Gibbs Free Energy 0.325960 Eh
Sum of electronic and zero-point Energies -2433.672685 Eh
Sum of electronic and thermal Energies -2433.630395 Eh
Sum of electronic and thermal Enthalpies -2433.629451 Eh
Sum of electronic and thermal Free Energies -2433.755254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6433 -0.3931 2.3688 6.1330

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.6611 -269.8375 -255.9940 -4.9258 17.9042 7.3361

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