GENERAL INFO

Title: /Cluster-Fe-MOF-74 HSE03-O-freq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/27521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morales-Vidal, Jordi
Formula: C41H30Fe3O15
Calculation type: Single point Structure
Method(s): UOHSE2PBE - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 13

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3082.98950738 Eh
Zero-point correction 0.447248 Eh
Thermal correction to Energy 0.474608 Eh
Thermal correction to Enthalpy 0.475552 Eh
Thermal correction to Gibbs Free Energy 0.388784 Eh
Sum of electronic and zero-point Energies -3082.542260 Eh
Sum of electronic and thermal Energies -3082.514900 Eh
Sum of electronic and thermal Enthalpies -3082.513956 Eh
Sum of electronic and thermal Free Energies -3082.600723 Eh

Spin

S^2

S**2 before annihilation = 42.1948

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4229 3.8067 3.6959 8.3309

Quadrupole moment

XX YY ZZ XY XZ YZ
-302.8665 -329.5212 -334.3120 -17.4787 -3.2021 -20.0230

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