GENERAL INFO

Title: /DFT/Fe2_MOC_empty/CH3_substituted HSLS_Freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322147
Program: Gaussian 16 ES64L-G16RevB.01
Author: Navarro, Laia
Formula: C78H72Fe2N18
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: 4 5

JOB |

Energies

Energy Value Units
SCF Done: -6529.46268060 Eh
Zero-point correction 1.362526 Eh
Thermal correction to Energy 1.452221 Eh
Thermal correction to Enthalpy 1.453166 Eh
Thermal correction to Gibbs Free Energy 1.228744 Eh
Sum of electronic and zero-point Energies -6528.100154 Eh
Sum of electronic and thermal Energies -6528.010459 Eh
Sum of electronic and thermal Enthalpies -6528.009515 Eh
Sum of electronic and thermal Free Energies -6528.233936 Eh

Spin

S^2

S**2 before annihilation = 6.0124

IR spectrum

Selected frequency:

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