GENERAL INFO

Title: ibInt4ON_oss
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2319
Program: Gaussian 16 ES64L-G16RevA.03
Author: Besora, Maria
Formula: C19H19BCl3CuF9N7O2
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: 0 3

Frozen section

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: -2433.97988097 Eh

Energy Value Units
HF -2433.979881 Eh

Spin

S^2

S**2 before annihilation = 2.0068

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5226 7.2423 2.1404 11.3872

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.7186 -256.5584 -251.0219 15.1454 15.3483 12.8169

JOB |

Energies

Energy Value Units
SCF Done: -2433.98171314 Eh

Spin

S^2

S**2 before annihilation = 0.9055

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0996 6.8532 1.2674 10.6853

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.7485 -256.4328 -244.6373 14.4728 15.0687 14.2050

JOB |

Energies

Energy Value Units
SCF Done: -2433.98286746 Eh

Spin

S^2

S**2 before annihilation = 0.8514

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3446 6.4452 1.3124 9.8593

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.1581 -258.2827 -243.4864 13.7525 15.1053 14.5163

JOB |

Energies

Energy Value Units
SCF Done: -2433.98286746 Eh
Zero-point correction 0.402165 Eh
Thermal correction to Energy 0.445968 Eh
Thermal correction to Enthalpy 0.446912 Eh
Thermal correction to Gibbs Free Energy 0.317088 Eh
Sum of electronic and zero-point Energies -2433.580702 Eh
Sum of electronic and thermal Energies -2433.536899 Eh
Sum of electronic and thermal Enthalpies -2433.535955 Eh
Sum of electronic and thermal Free Energies -2433.665779 Eh

Spin

S^2

S**2 before annihilation = 0.8514

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3446 6.4452 1.3123 9.8593

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.1581 -258.2827 -243.4863 13.7525 15.1053 14.5164

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