GENERAL INFO

Title: /DFT/Fe2_MOC_I/CH3_substituted LSLS_Freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322103
Program: Gaussian 16 ES64L-G16RevB.01
Author: Navarro, Laia
Formula: C78H72IFe2N18
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 1

JOB |

Energies

Energy Value Units
SCF Done: -13449.0298232 Eh
Zero-point correction 1.371845 Eh
Thermal correction to Energy 1.461053 Eh
Thermal correction to Enthalpy 1.461997 Eh
Thermal correction to Gibbs Free Energy 1.244537 Eh
Sum of electronic and zero-point Energies -13447.657978 Eh
Sum of electronic and thermal Energies -13447.568771 Eh
Sum of electronic and thermal Enthalpies -13447.567826 Eh
Sum of electronic and thermal Free Energies -13447.785286 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

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