GENERAL INFO

Title: 22-Bis-C-I2-Br3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116440
Program: Gaussian 16 ES64L-G16RevC.02
Author: Sciortino, Giuseppe
Formula: C30H27B2Br18Cu2N15
Calculation type: Geometry optimization Minimum
Method(s): B3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

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: -48710.7888538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5398 0.9174 12.0418 12.0888

Quadrupole moment

XX YY ZZ XY XZ YZ
-682.6525 -592.8579 -578.3031 1.2831 8.9402 4.0953

JOB |

Energies

Energy Value Units
SCF Done: -48710.7888538 Eh
Zero-point correction 0.580903 Eh
Thermal correction to Energy 0.660976 Eh
Thermal correction to Enthalpy 0.661920 Eh
Thermal correction to Gibbs Free Energy 0.442388 Eh
Sum of electronic and zero-point Energies -48710.207951 Eh
Sum of electronic and thermal Energies -48710.127878 Eh
Sum of electronic and thermal Enthalpies -48710.126934 Eh
Sum of electronic and thermal Free Energies -48710.346466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5398 0.9174 12.0418 12.0888

Quadrupole moment

XX YY ZZ XY XZ YZ
-682.6525 -592.8579 -578.3031 1.2831 8.9403 4.0952

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