GENERAL INFO

Title: 27-Bis-C-I2-Br3-b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116445
Program: Gaussian 16 ES64L-G16RevC.02
Author: Sciortino, Giuseppe
Formula: C28H24B2Br18Cu2N14
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: -48578.0038547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1408 10.5176 14.4211 18.1232

Quadrupole moment

XX YY ZZ XY XZ YZ
-638.2212 -592.7337 -558.7275 -8.3142 8.6766 -2.6956

JOB |

Energies

Energy Value Units
SCF Done: -48578.0038547 Eh
Zero-point correction 0.533679 Eh
Thermal correction to Energy 0.608941 Eh
Thermal correction to Enthalpy 0.609886 Eh
Thermal correction to Gibbs Free Energy 0.401027 Eh
Sum of electronic and zero-point Energies -48577.470175 Eh
Sum of electronic and thermal Energies -48577.394913 Eh
Sum of electronic and thermal Enthalpies -48577.393969 Eh
Sum of electronic and thermal Free Energies -48577.602828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1408 10.5176 14.4211 18.1232

Quadrupole moment

XX YY ZZ XY XZ YZ
-638.2211 -592.7337 -558.7273 -8.3142 8.6766 -2.6956

Report data Creative Commons License
This HTML file Creative Commons License