GENERAL INFO

Title: 4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495005
Program: Gaussian 16 ES64L-G16RevC.02
Author: von Wolff, Niklas
Formula: C48H22Br4F12N4
Calculation type: Geometry optimization Minimum
Method(s): M06L - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

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 n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330

JOB |

Energies

Energy Value Units
SCF Done: -13551.8439877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1893 0.2608 -0.2262 0.3938

Quadrupole moment

XX YY ZZ XY XZ YZ
-471.9189 -455.7296 -415.7954 1.0366 2.9909 0.7198

JOB |

Energies

Energy Value Units
SCF Done: -13551.8439877 Eh
Zero-point correction 0.595122 Eh
Thermal correction to Energy 0.652820 Eh
Thermal correction to Enthalpy 0.653764 Eh
Thermal correction to Gibbs Free Energy 0.487468 Eh
Sum of electronic and zero-point Energies -13551.248865 Eh
Sum of electronic and thermal Energies -13551.191167 Eh
Sum of electronic and thermal Enthalpies -13551.190223 Eh
Sum of electronic and thermal Free Energies -13551.356520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1894 0.2608 -0.2262 0.3938

Quadrupole moment

XX YY ZZ XY XZ YZ
-471.9192 -455.7298 -415.7954 1.0365 2.9909 0.7198

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