GENERAL INFO

Title: 06-MECP_Az_1Ph_singlet-freq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65970
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: -2271.87343686 Eh
Zero-point correction 0.383942 Eh
Thermal correction to Energy 0.431454 Eh
Thermal correction to Enthalpy 0.432398 Eh
Thermal correction to Gibbs Free Energy 0.291883 Eh
Sum of electronic and zero-point Energies -2271.489495 Eh
Sum of electronic and thermal Energies -2271.441983 Eh
Sum of electronic and thermal Enthalpies -2271.441039 Eh
Sum of electronic and thermal Free Energies -2271.581554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6035 -0.0640 -10.2233 11.6585

Quadrupole moment

XX YY ZZ XY XZ YZ
-307.4292 -355.3764 -372.5966 15.3489 8.7587 -23.6398

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