GENERAL INFO

Title: /Cluster-Fe-MOF-74 PBE-OOH-freq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/27535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morales-Vidal, Jordi
Formula: C41H31Fe3O16
Calculation type: Single point Structure
Method(s): UPBEPBE - 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: -3153.69119839 Eh
Zero-point correction 0.442869 Eh
Thermal correction to Energy 0.474266 Eh
Thermal correction to Enthalpy 0.475210 Eh
Thermal correction to Gibbs Free Energy 0.378749 Eh
Sum of electronic and zero-point Energies -3153.248329 Eh
Sum of electronic and thermal Energies -3153.216932 Eh
Sum of electronic and thermal Enthalpies -3153.215988 Eh
Sum of electronic and thermal Free Energies -3153.312449 Eh

Spin

S^2

S**2 before annihilation = 48.8258

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7440 3.2369 2.3366 7.8370

Quadrupole moment

XX YY ZZ XY XZ YZ
-310.6693 -338.8580 -334.4365 -12.4488 -1.5876 -10.9817

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