GENERAL INFO

Title: 00-TpBr3CuNCMe
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116420
Program: Gaussian 16 ES64L-G16RevB.01
Author: Sciortino, Giuseppe
Formula: C11H4BBr9CuN7
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: -24169.8474843 Eh
Zero-point correction 0.155408 Eh
Thermal correction to Energy 0.188892 Eh
Thermal correction to Enthalpy 0.189836 Eh
Thermal correction to Gibbs Free Energy 0.076234 Eh
Sum of electronic and zero-point Energies -24169.692076 Eh
Sum of electronic and thermal Energies -24169.658593 Eh
Sum of electronic and thermal Enthalpies -24169.657649 Eh
Sum of electronic and thermal Free Energies -24169.771250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3547 0.5570 8.2497 8.2761

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.2661 -288.3539 -206.0557 0.1474 2.9297 4.5053

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