GENERAL INFO

Title: ibInt5N_singlet
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2326
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: -2434.08096968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1705 -1.6820 1.9551 4.9036

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.2745 -276.3674 -258.5138 -3.0193 21.1574 -0.9190

JOB |

Energies

Energy Value Units
SCF Done: -2434.08096968 Eh
Zero-point correction 0.409667 Eh
Thermal correction to Energy 0.451259 Eh
Thermal correction to Enthalpy 0.452203 Eh
Thermal correction to Gibbs Free Energy 0.332513 Eh
Sum of electronic and zero-point Energies -2433.671302 Eh
Sum of electronic and thermal Energies -2433.629711 Eh
Sum of electronic and thermal Enthalpies -2433.628766 Eh
Sum of electronic and thermal Free Energies -2433.748456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1705 -1.6820 1.9551 4.9036

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.2743 -276.3671 -258.5136 -3.0193 21.1573 -0.9190

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