GENERAL INFO

Title: tpTS3-4ON_triplet
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2292
Program: Gaussian 16 ES64L-G16RevA.03
Author: Besora, Maria
Formula: C18H17BCl3CuF9N7O2
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: -2394.62647021 Eh

Spin

S^2

S**2 before annihilation = 2.0113

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9397 4.8537 1.0410 11.1104

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.3459 -262.0791 -248.1758 -5.0370 10.0171 1.0869

JOB |

Energies

Energy Value Units
SCF Done: -2394.62647334 Eh

Spin

S^2

S**2 before annihilation = 2.0113

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9325 4.8446 1.0381 11.0996

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.3206 -262.0510 -248.0667 -5.0365 10.0843 1.1328

JOB |

Energies

Energy Value Units
SCF Done: -2394.62647334 Eh
Zero-point correction 0.370453 Eh
Thermal correction to Energy 0.411415 Eh
Thermal correction to Enthalpy 0.412360 Eh
Thermal correction to Gibbs Free Energy 0.288447 Eh
Sum of electronic and zero-point Energies -2394.256021 Eh
Sum of electronic and thermal Energies -2394.215058 Eh
Sum of electronic and thermal Enthalpies -2394.214114 Eh
Sum of electronic and thermal Free Energies -2394.338027 Eh

Spin

S^2

S**2 before annihilation = 2.0113

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9325 4.8446 1.0381 11.0996

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.3206 -262.0510 -248.0668 -5.0365 10.0843 1.1328

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