GENERAL INFO

Title: 52-TpBr3Cu
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116470
Program: Gaussian 16 ES64L-G16RevB.01
Author: Sciortino, Giuseppe
Formula: C9HBBr9CuN6
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: -24037.0439213 Eh
Zero-point correction 0.108647 Eh
Thermal correction to Energy 0.136812 Eh
Thermal correction to Enthalpy 0.137756 Eh
Thermal correction to Gibbs Free Energy 0.039964 Eh
Sum of electronic and zero-point Energies -24036.935274 Eh
Sum of electronic and thermal Energies -24036.907109 Eh
Sum of electronic and thermal Enthalpies -24036.906165 Eh
Sum of electronic and thermal Free Energies -24037.003958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0389 -0.0127 -1.3198 1.3205

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.2643 -268.4251 -245.2178 0.0001 -0.3756 0.2052

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