GENERAL INFO

Title: 2FeCO2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495004
Program: Gaussian 16 ES64L-G16RevC.02
Author: von Wolff, Niklas
Formula: C45H20Br4F4FeN4O2
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: -14052.5068870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 0.0015 6.8986 6.8986

Quadrupole moment

XX YY ZZ XY XZ YZ
-464.5205 -458.3146 -412.7710 -2.7888 -0.0314 -0.0158

JOB |

Energies

Energy Value Units
SCF Done: -14052.5068870 Eh
Zero-point correction 0.532444 Eh
Thermal correction to Energy 0.581873 Eh
Thermal correction to Enthalpy 0.582817 Eh
Thermal correction to Gibbs Free Energy 0.440447 Eh
Sum of electronic and zero-point Energies -14051.974443 Eh
Sum of electronic and thermal Energies -14051.925014 Eh
Sum of electronic and thermal Enthalpies -14051.924070 Eh
Sum of electronic and thermal Free Energies -14052.066440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 0.0015 6.8986 6.8986

Quadrupole moment

XX YY ZZ XY XZ YZ
-464.5205 -458.3145 -412.7710 -2.7888 -0.0314 -0.0158

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