GENERAL INFO

Title: tbMECP4-5_singlet
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2322
Program: Gaussian 16 ES64L-G16RevA.03
Author: Besora, Maria
Formula: C19H19BCl3CuF9N7O2
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

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: -2433.95921359 Eh
Zero-point correction 0.400997 Eh
Thermal correction to Energy 0.442649 Eh
Thermal correction to Enthalpy 0.443593 Eh
Thermal correction to Gibbs Free Energy 0.316811 Eh
Sum of electronic and zero-point Energies -2433.558216 Eh
Sum of electronic and thermal Energies -2433.516565 Eh
Sum of electronic and thermal Enthalpies -2433.515621 Eh
Sum of electronic and thermal Free Energies -2433.642402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3626 3.5582 2.4480 8.5358

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.4064 -237.3120 -265.9250 26.0252 11.1106 13.7342

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