GENERAL INFO

Title: /DFT/Fe2_MOC_H/CH3_substituted HSLS_Freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322138
Program: Gaussian 16 ES64L-G16RevB.01
Author: Navarro, Laia
Formula: C78H73Fe2N18
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: -6530.38120918 Eh
Zero-point correction 1.365930 Eh
Thermal correction to Energy 1.455244 Eh
Thermal correction to Enthalpy 1.456188 Eh
Thermal correction to Gibbs Free Energy 1.234916 Eh
Sum of electronic and zero-point Energies -6529.015279 Eh
Sum of electronic and thermal Energies -6528.925965 Eh
Sum of electronic and thermal Enthalpies -6528.925021 Eh
Sum of electronic and thermal Free Energies -6529.146293 Eh

Spin

S^2

S**2 before annihilation = 6.0116

IR spectrum

Selected frequency:

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