GENERAL INFO

Title: 4FeCO2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495007
Program: Gaussian 16 ES64L-G16RevC.02
Author: von Wolff, Niklas
Formula: C49H20Br4F12FeN4O2
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: -15002.9164047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0462 -0.0494 7.6819 7.6822

Quadrupole moment

XX YY ZZ XY XZ YZ
-578.3086 -575.4305 -480.3976 5.6900 -0.1164 -3.1166

JOB |

Energies

Energy Value Units
SCF Done: -15002.9164047 Eh
Zero-point correction 0.583648 Eh
Thermal correction to Energy 0.645045 Eh
Thermal correction to Enthalpy 0.645990 Eh
Thermal correction to Gibbs Free Energy 0.474929 Eh
Sum of electronic and zero-point Energies -15002.332756 Eh
Sum of electronic and thermal Energies -15002.271359 Eh
Sum of electronic and thermal Enthalpies -15002.270415 Eh
Sum of electronic and thermal Free Energies -15002.441476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0462 -0.0494 7.6819 7.6822

Quadrupole moment

XX YY ZZ XY XZ YZ
-578.3085 -575.4304 -480.3976 5.6900 -0.1164 -3.1166

Report data Creative Commons License
This HTML file Creative Commons License