GENERAL INFO

Title: MECP4-5_singlet
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2272
Program: Gaussian 16 ES64L-G16RevA.03
Author: Besora, Maria
Formula: C16H13BCl3CuF9N7O2
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: -2315.99477200 Eh
Zero-point correction 0.316060 Eh
Thermal correction to Energy 0.353695 Eh
Thermal correction to Enthalpy 0.354639 Eh
Thermal correction to Gibbs Free Energy 0.236472 Eh
Sum of electronic and zero-point Energies -2315.678712 Eh
Sum of electronic and thermal Energies -2315.641077 Eh
Sum of electronic and thermal Enthalpies -2315.640133 Eh
Sum of electronic and thermal Free Energies -2315.758300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0641 -6.8404 1.0414 8.0245

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.5540 -276.0572 -239.0640 37.7570 -26.0313 0.7378

Report data Creative Commons License
This HTML file Creative Commons License