GENERAL INFO

Title: 47-TpBrCF32
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116463
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C15HBBr3F18N6
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: -10437.1388207 Eh
Zero-point correction 0.195008 Eh
Thermal correction to Energy 0.234525 Eh
Thermal correction to Enthalpy 0.235470 Eh
Thermal correction to Gibbs Free Energy 0.110567 Eh
Sum of electronic and zero-point Energies -10436.943813 Eh
Sum of electronic and thermal Energies -10436.904295 Eh
Sum of electronic and thermal Enthalpies -10436.903351 Eh
Sum of electronic and thermal Free Energies -10437.028253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1199 -0.0683 -3.4020 3.4048

Quadrupole moment

XX YY ZZ XY XZ YZ
-294.1045 -293.5334 -295.1969 -0.3630 -0.3821 -0.0606

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