GENERAL INFO

Title: /Cluster-Fe-MOF-74 HSE03-13-OOH-freq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/27511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morales-Vidal, Jordi
Formula: C41H31Fe3O16
Calculation type: Single point Structure
Method(s): OHSE2PBE - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 14

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3156.52448295 Eh
Zero-point correction 0.452586 Eh
Thermal correction to Energy 0.483219 Eh
Thermal correction to Enthalpy 0.484163 Eh
Thermal correction to Gibbs Free Energy 0.389377 Eh
Sum of electronic and zero-point Energies -3156.071897 Eh
Sum of electronic and thermal Energies -3156.041264 Eh
Sum of electronic and thermal Enthalpies -3156.040320 Eh
Sum of electronic and thermal Free Energies -3156.135106 Eh

Spin

S^2

S**2 before annihilation = 48.7959

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7818 4.8786 3.8587 9.2024

Quadrupole moment

XX YY ZZ XY XZ YZ
-313.6177 -337.9583 -333.4081 -15.2584 -2.0499 -12.7037

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