GENERAL INFO

Title: 1FeCO2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495001
Program: Gaussian 16 ES64L-G16RevC.02
Author: von Wolff, Niklas
Formula: C45H24Br4FeN4O2
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: -13655.9137295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0384 -0.0097 6.7739 6.7741

Quadrupole moment

XX YY ZZ XY XZ YZ
-394.9477 -385.8207 -403.5911 -0.2263 0.3802 -0.0684

JOB |

Energies

Energy Value Units
SCF Done: -13655.9137295 Eh
Zero-point correction 0.565545 Eh
Thermal correction to Energy 0.609463 Eh
Thermal correction to Enthalpy 0.610407 Eh
Thermal correction to Gibbs Free Energy 0.485073 Eh
Sum of electronic and zero-point Energies -13655.348184 Eh
Sum of electronic and thermal Energies -13655.304266 Eh
Sum of electronic and thermal Enthalpies -13655.303322 Eh
Sum of electronic and thermal Free Energies -13655.428657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0384 -0.0097 6.7739 6.7741

Quadrupole moment

XX YY ZZ XY XZ YZ
-394.9476 -385.8206 -403.5912 -0.2262 0.3802 -0.0684

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