GENERAL INFO

Title: eMECP4-5_singlet
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2284
Program: Gaussian 16 ES64L-G16RevA.03
Author: Besora, Maria
Formula: C17H15BCl3CuF9N7O2
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: -2355.32276979 Eh
Zero-point correction 0.343473 Eh
Thermal correction to Energy 0.382696 Eh
Thermal correction to Enthalpy 0.383641 Eh
Thermal correction to Gibbs Free Energy 0.261434 Eh
Sum of electronic and zero-point Energies -2354.979297 Eh
Sum of electronic and thermal Energies -2354.940073 Eh
Sum of electronic and thermal Enthalpies -2354.939129 Eh
Sum of electronic and thermal Free Energies -2355.061336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5927 0.5111 -5.4274 8.5547

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.6351 -259.3575 -230.0328 -1.3840 -26.2510 3.0151

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