GENERAL INFO

Title: MECP3N_triplet
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2339
Program: Gaussian 16 ES64L-G16RevA.03
Author: Besora, Maria
Formula: C15H9BCl3CuF9N7O2
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: -2275.46631495 Eh
Zero-point correction 0.267598 Eh
Thermal correction to Energy 0.300327 Eh
Thermal correction to Enthalpy 0.301271 Eh
Thermal correction to Gibbs Free Energy 0.196275 Eh
Sum of electronic and zero-point Energies -2275.198717 Eh
Sum of electronic and thermal Energies -2275.165988 Eh
Sum of electronic and thermal Enthalpies -2275.165044 Eh
Sum of electronic and thermal Free Energies -2275.270040 Eh

Spin

S^2

S**2 before annihilation = 2.0197

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5776 1.7521 -5.5304 10.3552

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.3660 -239.4565 -240.3066 8.8349 -0.0840 1.4056

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