GENERAL INFO

Title: 25-MECP_Az_4Ph_singlet-fw-C-F
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65951
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C26H16BBr9CuN7O2S
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

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -2271.94143699 Eh
Zero-point correction 0.389059 Eh
Thermal correction to Energy 0.437500 Eh
Thermal correction to Enthalpy 0.438444 Eh
Thermal correction to Gibbs Free Energy 0.293502 Eh
Sum of electronic and zero-point Energies -2271.552378 Eh
Sum of electronic and thermal Energies -2271.503937 Eh
Sum of electronic and thermal Enthalpies -2271.502993 Eh
Sum of electronic and thermal Free Energies -2271.647935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9357 -0.8834 7.4894 9.0129

Quadrupole moment

XX YY ZZ XY XZ YZ
-293.1716 -369.2773 -376.1384 1.7066 -21.2455 -8.5579

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