GENERAL INFO

Title: 28-Bis-C-TS_2-3-Br3-b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116446
Program: Gaussian 16 ES64L-G16RevC.02
Author: Sciortino, Giuseppe
Formula: C28H24B2Br18Cu2N14
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: -48577.9936446 Eh
Zero-point correction 0.534143 Eh
Thermal correction to Energy 0.608516 Eh
Thermal correction to Enthalpy 0.609460 Eh
Thermal correction to Gibbs Free Energy 0.401573 Eh
Sum of electronic and zero-point Energies -48577.459502 Eh
Sum of electronic and thermal Energies -48577.385129 Eh
Sum of electronic and thermal Enthalpies -48577.384185 Eh
Sum of electronic and thermal Free Energies -48577.592072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9522 1.2821 -2.4307 2.9084

Quadrupole moment

XX YY ZZ XY XZ YZ
-684.0138 -608.7099 -556.5623 -12.8980 -10.0491 -15.4349

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