GENERAL INFO

Title: 54-TpBr3Cu-MAC
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116472
Program: Gaussian 16 ES64L-G16RevB.01
Author: Sciortino, Giuseppe
Formula: C14H12BBr9CuN7
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
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -24288.9866004 Eh
Zero-point correction 0.265911 Eh
Thermal correction to Energy 0.303003 Eh
Thermal correction to Enthalpy 0.303947 Eh
Thermal correction to Gibbs Free Energy 0.182716 Eh
Sum of electronic and zero-point Energies -24288.720689 Eh
Sum of electronic and thermal Energies -24288.683597 Eh
Sum of electronic and thermal Enthalpies -24288.682653 Eh
Sum of electronic and thermal Free Energies -24288.803885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4384 1.5872 2.0763 8.8338

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.3016 -306.1540 -300.6589 -10.2192 -24.9016 1.8880

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