GENERAL INFO

Title: /DFT/Fe2_MOC_I/F_substituted HSHS_Freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322104
Program: Gaussian 16 ES64L-G16RevB.01
Author: Navarro, Laia
Formula: C66H36F12IFe2N18
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: -14168.1575904 Eh
Zero-point correction 0.934451 Eh
Thermal correction to Energy 1.017479 Eh
Thermal correction to Enthalpy 1.018423 Eh
Thermal correction to Gibbs Free Energy 0.806711 Eh
Sum of electronic and zero-point Energies -14167.223139 Eh
Sum of electronic and thermal Energies -14167.140111 Eh
Sum of electronic and thermal Enthalpies -14167.139167 Eh
Sum of electronic and thermal Free Energies -14167.350880 Eh

Spin

S^2

S**2 before annihilation = 20.0199

IR spectrum

Selected frequency:

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