GENERAL INFO

Title: tbMECP4-5_triplet
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2323
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: -2433.95939602 Eh
Zero-point correction 0.400027 Eh
Thermal correction to Energy 0.441754 Eh
Thermal correction to Enthalpy 0.442698 Eh
Thermal correction to Gibbs Free Energy 0.317394 Eh
Sum of electronic and zero-point Energies -2433.559369 Eh
Sum of electronic and thermal Energies -2433.517643 Eh
Sum of electronic and thermal Enthalpies -2433.516698 Eh
Sum of electronic and thermal Free Energies -2433.642002 Eh

Spin

S^2

S**2 before annihilation = 2.0099

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9221 -3.8128 -1.7012 11.6929

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.5269 -258.8896 -268.6007 22.3561 11.6966 2.3533

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