GENERAL INFO

Title: MECP3N_singlet
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2338
Program: Gaussian 16 ES64L-G16RevA.03
Author: Besora, Maria
Formula: C15H9BCl3CuF9N7O2
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: -2275.46631366 Eh
Zero-point correction 0.268827 Eh
Thermal correction to Energy 0.302694 Eh
Thermal correction to Enthalpy 0.303638 Eh
Thermal correction to Gibbs Free Energy 0.197411 Eh
Sum of electronic and zero-point Energies -2275.197487 Eh
Sum of electronic and thermal Energies -2275.163619 Eh
Sum of electronic and thermal Enthalpies -2275.162675 Eh
Sum of electronic and thermal Free Energies -2275.268902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2522 1.1500 -5.5885 10.8700

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.8070 -239.6458 -239.0016 8.8414 -0.3079 1.6630

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