GENERAL INFO

Title: /DFT/Fe2_MOC_Br/CH3_substituted HSLS_Freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322111
Program: Gaussian 16 ES64L-G16RevB.01
Author: Navarro, Laia
Formula: C78H72BrFe2N18
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: -9103.97452300 Eh
Zero-point correction 1.364571 Eh
Thermal correction to Energy 1.456019 Eh
Thermal correction to Enthalpy 1.456963 Eh
Thermal correction to Gibbs Free Energy 1.230150 Eh
Sum of electronic and zero-point Energies -9102.609952 Eh
Sum of electronic and thermal Energies -9102.518504 Eh
Sum of electronic and thermal Enthalpies -9102.517560 Eh
Sum of electronic and thermal Free Energies -9102.744373 Eh

Spin

S^2

S**2 before annihilation = 6.0116

IR spectrum

Selected frequency:

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