GENERAL INFO

Title: /DFT/Fe2_MOC_Br/no_substituted HSLS_Freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322114
Program: Gaussian 16 ES64L-G16RevB.01
Author: Navarro, Laia
Formula: C66H48BrFe2N18
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: -8631.96002693 Eh
Zero-point correction 1.033995 Eh
Thermal correction to Energy 1.104088 Eh
Thermal correction to Enthalpy 1.105033 Eh
Thermal correction to Gibbs Free Energy 0.926332 Eh
Sum of electronic and zero-point Energies -8630.926032 Eh
Sum of electronic and thermal Energies -8630.855939 Eh
Sum of electronic and thermal Enthalpies -8630.854994 Eh
Sum of electronic and thermal Free Energies -8631.033695 Eh

Spin

S^2

S**2 before annihilation = 6.0109

IR spectrum

Selected frequency:

Report data Creative Commons License
This HTML file Creative Commons License