GENERAL INFO

Title: tbTS3-4N_triplet
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2311
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

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: -2433.94620489 Eh

Spin

S^2

S**2 before annihilation = 2.0145

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4905 -6.3722 0.3639 9.1030

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.1834 136.6226 -264.7293 -228.0927 44.9306 -49.5283

JOB |

Energies

Energy Value Units
SCF Done: -2433.94620205 Eh

Spin

S^2

S**2 before annihilation = 2.0145

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4748 -6.3829 0.3565 9.0990

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.1602 137.2066 -264.7977 -227.5939 44.8854 -49.3701

JOB |

Energies

Energy Value Units
SCF Done: -2433.94620205 Eh
Zero-point correction 0.398548 Eh
Thermal correction to Energy 0.441063 Eh
Thermal correction to Enthalpy 0.442007 Eh
Thermal correction to Gibbs Free Energy 0.314213 Eh
Sum of electronic and zero-point Energies -2433.547654 Eh
Sum of electronic and thermal Energies -2433.505139 Eh
Sum of electronic and thermal Enthalpies -2433.504195 Eh
Sum of electronic and thermal Free Energies -2433.631989 Eh

Spin

S^2

S**2 before annihilation = 2.0145

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4748 -6.3829 0.3565 9.0990

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.1602 137.2068 -264.7977 -227.5939 44.8854 -49.3700

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