GENERAL INFO

Title: ipInt5O_singlet
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2302
Program: Gaussian 16 ES64L-G16RevA.03
Author: Besora, Maria
Formula: C18H17BCl3CuF9N7O2
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: -2394.76308269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5987 -1.3271 2.8430 6.4180

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.3194 -265.3456 -249.2847 -6.0228 17.0681 5.9675

JOB |

Energies

Energy Value Units
SCF Done: -2394.76308269 Eh
Zero-point correction 0.380147 Eh
Thermal correction to Energy 0.421397 Eh
Thermal correction to Enthalpy 0.422341 Eh
Thermal correction to Gibbs Free Energy 0.296496 Eh
Sum of electronic and zero-point Energies -2394.382936 Eh
Sum of electronic and thermal Energies -2394.341686 Eh
Sum of electronic and thermal Enthalpies -2394.340742 Eh
Sum of electronic and thermal Free Energies -2394.466586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5987 -1.3271 2.8430 6.4179

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.3195 -265.3458 -249.2848 -6.0227 17.0681 5.9675

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