GENERAL INFO

Title: /DFT/Fe2_MOC_H/F_substituted HSLS_Freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322143
Program: Gaussian 16 ES64L-G16RevB.01
Author: Navarro, Laia
Formula: C66H37F12Fe2N18
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: -7249.53416564 Eh
Zero-point correction 0.935918 Eh
Thermal correction to Energy 1.015280 Eh
Thermal correction to Enthalpy 1.016224 Eh
Thermal correction to Gibbs Free Energy 0.816440 Eh
Sum of electronic and zero-point Energies -7248.598248 Eh
Sum of electronic and thermal Energies -7248.518886 Eh
Sum of electronic and thermal Enthalpies -7248.517942 Eh
Sum of electronic and thermal Free Energies -7248.717726 Eh

Spin

S^2

S**2 before annihilation = 6.0100

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3063 -7.1538 0.1310 7.1616

Quadrupole moment

XX YY ZZ XY XZ YZ
-426.1170 9.1956 -425.9679 -0.9405 -0.0142 -3.6130

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