GENERAL INFO

Title: /DFT/Fe2_MOC_H/F_substituted HSHS_Freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322144
Program: Gaussian 16 ES64L-G16RevB.01
Author: Navarro, Laia
Formula: C66H37F12Fe2N18
Calculation type: Single point Structure
Method(s): UTPSSh
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 3 9

JOB |

Energies

Energy Value Units
SCF Done: -7249.52029606 Eh
Zero-point correction 0.932352 Eh
Thermal correction to Energy 1.013648 Eh
Thermal correction to Enthalpy 1.014593 Eh
Thermal correction to Gibbs Free Energy 0.806440 Eh
Sum of electronic and zero-point Energies -7248.587944 Eh
Sum of electronic and thermal Energies -7248.506648 Eh
Sum of electronic and thermal Enthalpies -7248.505703 Eh
Sum of electronic and thermal Free Energies -7248.713856 Eh

Spin

S^2

S**2 before annihilation = 20.0219

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3095 -7.5614 -0.0116 7.5677

Quadrupole moment

XX YY ZZ XY XZ YZ
-422.6429 23.7403 -423.9905 1.6506 0.6000 -5.0170

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