GENERAL INFO

Title: 24-Bis-C-I3-Br3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116442
Program: Gaussian 16 ES64L-G16RevC.02
Author: Sciortino, Giuseppe
Formula: C30H27B2Br18Cu2N15
Calculation type: Single point Structure
Method(s): B3LYP - 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 (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -48710.7963267 Eh
Zero-point correction 0.581278 Eh
Thermal correction to Energy 0.661495 Eh
Thermal correction to Enthalpy 0.662440 Eh
Thermal correction to Gibbs Free Energy 0.442790 Eh
Sum of electronic and zero-point Energies -48710.215049 Eh
Sum of electronic and thermal Energies -48710.134831 Eh
Sum of electronic and thermal Enthalpies -48710.133887 Eh
Sum of electronic and thermal Free Energies -48710.353536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1725 -2.4431 4.7298 10.6054

Quadrupole moment

XX YY ZZ XY XZ YZ
-708.7843 -632.2527 -537.0783 0.4354 31.9953 -11.6881

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