GENERAL INFO

Title: 2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495002
Program: Gaussian 16 ES64L-G16RevC.02
Author: von Wolff, Niklas
Formula: C44H22Br4F4N4
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: -12601.4345594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 0.0006 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-362.9842 -343.0502 -350.8432 -0.1535 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -12601.4345594 Eh
Zero-point correction 0.543606 Eh
Thermal correction to Energy 0.590163 Eh
Thermal correction to Enthalpy 0.591107 Eh
Thermal correction to Gibbs Free Energy 0.451784 Eh
Sum of electronic and zero-point Energies -12600.890954 Eh
Sum of electronic and thermal Energies -12600.844397 Eh
Sum of electronic and thermal Enthalpies -12600.843453 Eh
Sum of electronic and thermal Free Energies -12600.982775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0006 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-362.9843 -343.0503 -350.8432 -0.1535 0.0000 0.0000

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