GENERAL INFO

Title: /DFT/Fe2_MOC_empty/no_substituted HSHS_Freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322149
Program: Gaussian 16 ES64L-G16RevB.01
Author: Navarro, Laia
Formula: C66H48Fe2N18
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: -6057.41255092 Eh
Zero-point correction 1.028633 Eh
Thermal correction to Energy 1.098802 Eh
Thermal correction to Enthalpy 1.099746 Eh
Thermal correction to Gibbs Free Energy 0.917684 Eh
Sum of electronic and zero-point Energies -6056.383918 Eh
Sum of electronic and thermal Energies -6056.313749 Eh
Sum of electronic and thermal Enthalpies -6056.312805 Eh
Sum of electronic and thermal Free Energies -6056.494867 Eh

Spin

S^2

S**2 before annihilation = 20.0422

IR spectrum

Selected frequency:

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