GENERAL INFO

Title: ibMECP4-5_singlet
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2325
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: -2433.97278832 Eh
Zero-point correction 0.398009 Eh
Thermal correction to Energy 0.437376 Eh
Thermal correction to Enthalpy 0.438320 Eh
Thermal correction to Gibbs Free Energy 0.320422 Eh
Sum of electronic and zero-point Energies -2433.574779 Eh
Sum of electronic and thermal Energies -2433.535412 Eh
Sum of electronic and thermal Enthalpies -2433.534468 Eh
Sum of electronic and thermal Free Energies -2433.652367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4381 -0.3876 -10.3620 12.7612

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.9982 -274.1038 -227.2309 -1.8514 23.5681 -4.7408

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