GENERAL INFO

Title: tbInt4ON_triplet
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2314
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] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 3

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: -2433.96912181 Eh

Spin

S^2

S**2 before annihilation = 2.0067

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.8399 4.2644 0.8708 11.6811

Quadrupole moment

XX YY ZZ XY XZ YZ
-276.4587 -269.5954 -257.2174 -7.0121 8.6655 1.2826

JOB |

Energies

Energy Value Units
SCF Done: -2433.96912181 Eh
Zero-point correction 0.403019 Eh
Thermal correction to Energy 0.446319 Eh
Thermal correction to Enthalpy 0.447264 Eh
Thermal correction to Gibbs Free Energy 0.318919 Eh
Sum of electronic and zero-point Energies -2433.566103 Eh
Sum of electronic and thermal Energies -2433.522802 Eh
Sum of electronic and thermal Enthalpies -2433.521858 Eh
Sum of electronic and thermal Free Energies -2433.650203 Eh

Spin

S^2

S**2 before annihilation = 2.0067

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.8399 4.2644 0.8708 11.6811

Quadrupole moment

XX YY ZZ XY XZ YZ
-276.4587 -269.5954 -257.2174 -7.0121 8.6655 1.2826

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