GENERAL INFO

Title: /DFT/Fe2_MOC_BF4/CH3_substituded HSLS_Freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322093
Program: Gaussian 16 ES64L-G16RevB.01
Author: Navarro, Laia
Formula: C78H72BF4Fe2N18
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: -6954.50144997 Eh
Zero-point correction 1.381325 Eh
Thermal correction to Energy 1.475936 Eh
Thermal correction to Enthalpy 1.476880 Eh
Thermal correction to Gibbs Free Energy 1.245035 Eh
Sum of electronic and zero-point Energies -6953.120125 Eh
Sum of electronic and thermal Energies -6953.025514 Eh
Sum of electronic and thermal Enthalpies -6953.024570 Eh
Sum of electronic and thermal Free Energies -6953.256415 Eh

Spin

S^2

S**2 before annihilation = 6.0105

IR spectrum

Selected frequency:

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