GENERAL INFO

Title: ibMECP4-5_triplet
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2324
Program: Gaussian 16 ES64L-G16RevA.03
Author: Besora, Maria
Formula: C19H19BCl3CuF9N7O2
Calculation type: Single point Structure
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

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: -2433.97273675 Eh
Zero-point correction 0.399064 Eh
Thermal correction to Energy 0.439886 Eh
Thermal correction to Enthalpy 0.440831 Eh
Thermal correction to Gibbs Free Energy 0.319312 Eh
Sum of electronic and zero-point Energies -2433.573673 Eh
Sum of electronic and thermal Energies -2433.532850 Eh
Sum of electronic and thermal Enthalpies -2433.531906 Eh
Sum of electronic and thermal Free Energies -2433.653425 Eh

Spin

S^2

S**2 before annihilation = 2.0102

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.6369 0.6168 -0.1789 11.6546

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.4394 -271.4209 -262.4514 -1.5912 15.2681 -5.8543

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