GENERAL INFO

Title: 26-Bis-C-TS_1-2-Br3-b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116444
Program: Gaussian 16 ES64L-G16RevC.02
Author: Sciortino, Giuseppe
Formula: C28H24B2Br18Cu2N14
Calculation type: Geometry optimization TS
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: -48578.0035139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8116 -11.8857 13.7878 18.5985

Quadrupole moment

XX YY ZZ XY XZ YZ
-642.1770 -590.0279 -554.8767 -5.9132 -9.3121 -1.1256

JOB |

Energies

Energy Value Units
SCF Done: -48578.0035139 Eh
Zero-point correction 0.533149 Eh
Thermal correction to Energy 0.607809 Eh
Thermal correction to Enthalpy 0.608754 Eh
Thermal correction to Gibbs Free Energy 0.401213 Eh
Sum of electronic and zero-point Energies -48577.470365 Eh
Sum of electronic and thermal Energies -48577.395705 Eh
Sum of electronic and thermal Enthalpies -48577.394760 Eh
Sum of electronic and thermal Free Energies -48577.602301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8117 -11.8857 13.7878 18.5985

Quadrupole moment

XX YY ZZ XY XZ YZ
-642.1770 -590.0279 -554.8768 -5.9132 -9.3121 -1.1257

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