GENERAL INFO

Title: 23-MECP_Az_4Ph_singlet-freq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65953
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: -2271.90631703 Eh
Zero-point correction 0.385485 Eh
Thermal correction to Energy 0.432262 Eh
Thermal correction to Enthalpy 0.433206 Eh
Thermal correction to Gibbs Free Energy 0.294916 Eh
Sum of electronic and zero-point Energies -2271.520832 Eh
Sum of electronic and thermal Energies -2271.474055 Eh
Sum of electronic and thermal Enthalpies -2271.473111 Eh
Sum of electronic and thermal Free Energies -2271.611401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5593 -2.7233 8.7403 10.7105

Quadrupole moment

XX YY ZZ XY XZ YZ
-296.0074 -361.4724 -371.5193 -15.4390 -12.3405 -16.3042

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