GENERAL INFO

Title: /DFT/Fe2_MOC_H/F_substituted LSLS_Freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322145
Program: Gaussian 16 ES64L-G16RevB.01
Author: Navarro, Laia
Formula: C66H37F12Fe2N18
Calculation type: Single point Minimum
Method(s): UTPSSh
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 3 1

JOB |

Energies

Energy Value Units
SCF Done: -7249.54111260 Eh
Zero-point correction 0.939320 Eh
Thermal correction to Energy 1.016723 Eh
Thermal correction to Enthalpy 1.017667 Eh
Thermal correction to Gibbs Free Energy 0.827088 Eh
Sum of electronic and zero-point Energies -7248.601793 Eh
Sum of electronic and thermal Energies -7248.524389 Eh
Sum of electronic and thermal Enthalpies -7248.523445 Eh
Sum of electronic and thermal Free Energies -7248.714025 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2117 -7.2248 -0.0003 7.2279

Quadrupole moment

XX YY ZZ XY XZ YZ
-426.8206 -10.8350 -426.7872 -0.1436 -0.0799 -3.7446

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