GENERAL INFO

Title: ipMECP4-5_triplet
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2306
Program: Gaussian 16 ES64L-G16RevA.03
Author: Besora, Maria
Formula: C18H17BCl3CuF9N7O2
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: -2394.64914544 Eh
Zero-point correction 0.370329 Eh
Thermal correction to Energy 0.409790 Eh
Thermal correction to Enthalpy 0.410734 Eh
Thermal correction to Gibbs Free Energy 0.290297 Eh
Sum of electronic and zero-point Energies -2394.278817 Eh
Sum of electronic and thermal Energies -2394.239355 Eh
Sum of electronic and thermal Enthalpies -2394.238411 Eh
Sum of electronic and thermal Free Energies -2394.358848 Eh

Spin

S^2

S**2 before annihilation = 2.0104

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.7286 -3.3962 -1.6160 11.3687

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.0654 -248.7471 -260.5865 23.6039 12.3612 4.3688

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