GENERAL INFO

Title: /DFT/Fe2_MOC_I/CH3_substituted HSLS_Freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322101
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 5

JOB |

Energies

Energy Value Units
SCF Done: -13449.0161218 Eh
Zero-point correction 1.368290 Eh
Thermal correction to Energy 1.459297 Eh
Thermal correction to Enthalpy 1.460241 Eh
Thermal correction to Gibbs Free Energy 1.234594 Eh
Sum of electronic and zero-point Energies -13447.647832 Eh
Sum of electronic and thermal Energies -13447.556825 Eh
Sum of electronic and thermal Enthalpies -13447.555881 Eh
Sum of electronic and thermal Free Energies -13447.781528 Eh

Spin

S^2

S**2 before annihilation = 6.0116

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2321 -0.0103 -0.0067 0.2325

Quadrupole moment

XX YY ZZ XY XZ YZ
-393.7466 3.2826 -391.6740 -1.4759 -0.1546 -1.6600

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