GENERAL INFO

Title: /DFT/Fe2_MOC_F/CH3_substituted HSLS_Freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322129
Program: Gaussian 16 ES64L-G16RevB.01
Author: Navarro, Laia
Formula: C78H72FFe2N18
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 5

JOB |

Energies

Energy Value Units
SCF Done: -6629.76596164 Eh
Zero-point correction 1.365029 Eh
Thermal correction to Energy 1.455429 Eh
Thermal correction to Enthalpy 1.456373 Eh
Thermal correction to Gibbs Free Energy 1.232943 Eh
Sum of electronic and zero-point Energies -6628.400933 Eh
Sum of electronic and thermal Energies -6628.310533 Eh
Sum of electronic and thermal Enthalpies -6628.309589 Eh
Sum of electronic and thermal Free Energies -6628.533019 Eh

Spin

S^2

S**2 before annihilation = 6.0111

IR spectrum

Selected frequency:

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