GENERAL INFO

Title: TS3-4N_triplet
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2269
Program: Gaussian 16 ES64L-G16RevA.03
Author: Besora, Maria
Formula: C16H13BCl3CuF9N7O2
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: -2315.98730767 Eh

Spin

S^2

S**2 before annihilation = 2.0160

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1003 -6.4779 0.7551 9.6409

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.1417 166.2364 -240.5351 -248.6546 46.7013 -61.7931

JOB |

Energies

Energy Value Units
SCF Done: -2315.98465349 Eh

Spin

S^2

S**2 before annihilation = 2.0151

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8140 -6.7841 0.5828 9.6330

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.9985 183.2723 -242.3646 -239.3129 45.9509 -58.4591

JOB |

Energies

Energy Value Units
SCF Done: -2315.98465349 Eh
Zero-point correction 0.311638 Eh
Thermal correction to Energy 0.350529 Eh
Thermal correction to Enthalpy 0.351473 Eh
Thermal correction to Gibbs Free Energy 0.231440 Eh
Sum of electronic and zero-point Energies -2315.673016 Eh
Sum of electronic and thermal Energies -2315.634124 Eh
Sum of electronic and thermal Enthalpies -2315.633180 Eh
Sum of electronic and thermal Free Energies -2315.753214 Eh

Spin

S^2

S**2 before annihilation = 2.0151

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8140 -6.7841 0.5828 9.6330

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.9985 183.2727 -242.3647 -239.3132 45.9509 -58.4590

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