GENERAL INFO

Title: eInt5O_singlet
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2287
Program: Gaussian 16 ES64L-G16RevA.03
Author: Besora, Maria
Formula: C17H15BCl3CuF9N7O2
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: -2355.44245309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6239 -0.6351 2.0649 6.0246

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.2079 -257.5935 -243.8395 -4.9259 16.6987 6.6741

JOB |

Energies

Energy Value Units
SCF Done: -2355.44245309 Eh
Zero-point correction 0.352061 Eh
Thermal correction to Energy 0.391918 Eh
Thermal correction to Enthalpy 0.392862 Eh
Thermal correction to Gibbs Free Energy 0.270066 Eh
Sum of electronic and zero-point Energies -2355.090392 Eh
Sum of electronic and thermal Energies -2355.050535 Eh
Sum of electronic and thermal Enthalpies -2355.049591 Eh
Sum of electronic and thermal Free Energies -2355.172387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6239 -0.6351 2.0649 6.0246

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.2079 -257.5935 -243.8396 -4.9259 16.6987 6.6741

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