GENERAL INFO

Title: MECP3ON_singlet
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2340
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: -2275.47164293 Eh
Zero-point correction 0.268663 Eh
Thermal correction to Energy 0.303845 Eh
Thermal correction to Enthalpy 0.304789 Eh
Thermal correction to Gibbs Free Energy 0.196167 Eh
Sum of electronic and zero-point Energies -2275.202980 Eh
Sum of electronic and thermal Energies -2275.167798 Eh
Sum of electronic and thermal Enthalpies -2275.166854 Eh
Sum of electronic and thermal Free Energies -2275.275476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5836 0.6295 4.2586 9.6026

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.8203 -243.9869 -240.2004 -0.7558 2.6935 1.3013

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