GENERAL INFO

Title: 1Fe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495000
Program: Gaussian 16 ES64L-G16RevC.02
Author: von Wolff, Niklas
Formula: C44H24Br4FeN4
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: -13467.4544897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -0.0027 0.0059 0.0065

Quadrupole moment

XX YY ZZ XY XZ YZ
-390.5353 -390.5218 -371.6015 0.0096 -0.0129 0.0105

JOB |

Energies

Energy Value Units
SCF Done: -13467.4544897 Eh
Zero-point correction 0.552268 Eh
Thermal correction to Energy 0.595543 Eh
Thermal correction to Enthalpy 0.596487 Eh
Thermal correction to Gibbs Free Energy 0.468858 Eh
Sum of electronic and zero-point Energies -13466.902222 Eh
Sum of electronic and thermal Energies -13466.858946 Eh
Sum of electronic and thermal Enthalpies -13466.858002 Eh
Sum of electronic and thermal Free Energies -13466.985632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -0.0027 0.0059 0.0065

Quadrupole moment

XX YY ZZ XY XZ YZ
-390.5353 -390.5218 -371.6015 0.0096 -0.0129 0.0105

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