GENERAL INFO

Title: /DFT/Fe2_MOC_empty/CH3_substituted HSHS_Freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322146
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 9

JOB |

Energies

Energy Value Units
SCF Done: -6529.44330342 Eh
Zero-point correction 1.359587 Eh
Thermal correction to Energy 1.450855 Eh
Thermal correction to Enthalpy 1.451800 Eh
Thermal correction to Gibbs Free Energy 1.221701 Eh
Sum of electronic and zero-point Energies -6528.083716 Eh
Sum of electronic and thermal Energies -6527.992448 Eh
Sum of electronic and thermal Enthalpies -6527.991504 Eh
Sum of electronic and thermal Free Energies -6528.221602 Eh

Spin

S^2

S**2 before annihilation = 20.0255

IR spectrum

Selected frequency:

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