GENERAL INFO

Title: /DFT/Fe2_MOC_I/CH3_substituted HSHS_Freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322102
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 9

JOB |

Energies

Energy Value Units
SCF Done: -13449.0009730 Eh
Zero-point correction 1.364940 Eh
Thermal correction to Energy 1.457635 Eh
Thermal correction to Enthalpy 1.458579 Eh
Thermal correction to Gibbs Free Energy 1.226288 Eh
Sum of electronic and zero-point Energies -13447.636033 Eh
Sum of electronic and thermal Energies -13447.543338 Eh
Sum of electronic and thermal Enthalpies -13447.542394 Eh
Sum of electronic and thermal Free Energies -13447.774685 Eh

Spin

S^2

S**2 before annihilation = 20.0240

IR spectrum

Selected frequency:

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