GENERAL INFO

Title: 2Fe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495003
Program: Gaussian 16 ES64L-G16RevC.02
Author: von Wolff, Niklas
Formula: C44H20Br4F4FeN4
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: -2 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: -13864.0479206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0004 0.0021 0.0021

Quadrupole moment

XX YY ZZ XY XZ YZ
-461.1820 -461.1736 -381.3142 0.0000 -0.0012 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -13864.0479206 Eh
Zero-point correction 0.519306 Eh
Thermal correction to Energy 0.566132 Eh
Thermal correction to Enthalpy 0.567076 Eh
Thermal correction to Gibbs Free Energy 0.429539 Eh
Sum of electronic and zero-point Energies -13863.528614 Eh
Sum of electronic and thermal Energies -13863.481789 Eh
Sum of electronic and thermal Enthalpies -13863.480845 Eh
Sum of electronic and thermal Free Energies -13863.618381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0004 0.0021 0.0021

Quadrupole moment

XX YY ZZ XY XZ YZ
-461.1820 -461.1736 -381.3142 0.0000 -0.0012 -0.0010

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