GENERAL INFO

Title: 62-TpBrCF32Cu
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116479
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C15HBBr3CuF18N6
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: -10634.4322514 Eh
Zero-point correction 0.196894 Eh
Thermal correction to Energy 0.236982 Eh
Thermal correction to Enthalpy 0.237926 Eh
Thermal correction to Gibbs Free Energy 0.116871 Eh
Sum of electronic and zero-point Energies -10634.235357 Eh
Sum of electronic and thermal Energies -10634.195270 Eh
Sum of electronic and thermal Enthalpies -10634.194326 Eh
Sum of electronic and thermal Free Energies -10634.315381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0154 -0.0086 -2.2003 2.2004

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.1425 -281.0100 -289.1615 0.1413 -0.0821 -0.0022

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