GENERAL INFO

Title: ibTS3-4N_triplet
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2313
Program: Gaussian 16 ES64L-G16RevA.03
Author: Besora, Maria
Formula: C19H19BCl3CuF9N7O2
Calculation type: Geometry optimization TS
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: -2433.95484148 Eh

Spin

S^2

S**2 before annihilation = 2.0146

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3096 -5.6725 0.6412 8.5088

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.5883 89.7232 -261.9302 -218.3411 44.9870 -54.7977

JOB |

Energies

Energy Value Units
SCF Done: -2433.95484148 Eh
Zero-point correction 0.398670 Eh
Thermal correction to Energy 0.441248 Eh
Thermal correction to Enthalpy 0.442192 Eh
Thermal correction to Gibbs Free Energy 0.316708 Eh
Sum of electronic and zero-point Energies -2433.556171 Eh
Sum of electronic and thermal Energies -2433.513593 Eh
Sum of electronic and thermal Enthalpies -2433.512649 Eh
Sum of electronic and thermal Free Energies -2433.638134 Eh

Spin

S^2

S**2 before annihilation = 2.0146

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3096 -5.6725 0.6412 8.5088

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.5883 89.7236 -261.9302 -218.3412 44.9870 -54.7977

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