GENERAL INFO

Title: /DFT/Fe2_MOC_I/no_substituted HSLS_Freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322108
Program: Gaussian 16 ES64L-G16RevB.01
Author: Navarro, Laia
Formula: C66H48IFe2N18
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: -12977.0002779 Eh
Zero-point correction 1.037951 Eh
Thermal correction to Energy 1.107585 Eh
Thermal correction to Enthalpy 1.108529 Eh
Thermal correction to Gibbs Free Energy 0.931346 Eh
Sum of electronic and zero-point Energies -12975.962327 Eh
Sum of electronic and thermal Energies -12975.892693 Eh
Sum of electronic and thermal Enthalpies -12975.891749 Eh
Sum of electronic and thermal Free Energies -12976.068932 Eh

Spin

S^2

S**2 before annihilation = 6.0107

IR spectrum

Selected frequency:

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