GENERAL INFO

Title: /DFT/Fe2_MOC_BF4/F_substituted HSLS_Freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322096
Program: Gaussian 16 ES64L-G16RevB.01
Author: Navarro, Laia
Formula: C66H36BF16Fe2N18
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: -7673.64799393 Eh
Zero-point correction 0.951288 Eh
Thermal correction to Energy 1.035980 Eh
Thermal correction to Enthalpy 1.036924 Eh
Thermal correction to Gibbs Free Energy 0.826886 Eh
Sum of electronic and zero-point Energies -7672.696706 Eh
Sum of electronic and thermal Energies -7672.612014 Eh
Sum of electronic and thermal Enthalpies -7672.611070 Eh
Sum of electronic and thermal Free Energies -7672.821108 Eh

Spin

S^2

S**2 before annihilation = 6.0096

IR spectrum

Selected frequency:

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