GENERAL INFO

Title: 44-TpBr3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116460
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C9HBBr9N6
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: -1 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: -23839.7506101 Eh
Zero-point correction 0.106548 Eh
Thermal correction to Energy 0.133110 Eh
Thermal correction to Enthalpy 0.134054 Eh
Thermal correction to Gibbs Free Energy 0.037983 Eh
Sum of electronic and zero-point Energies -23839.644062 Eh
Sum of electronic and thermal Energies -23839.617501 Eh
Sum of electronic and thermal Enthalpies -23839.616556 Eh
Sum of electronic and thermal Free Energies -23839.712628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0201 0.0172 -3.3643 3.3644

Quadrupole moment

XX YY ZZ XY XZ YZ
-278.6926 -278.4848 -259.4654 -0.0069 0.0199 0.0434

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