GENERAL INFO

Title: /Cluster-Fe-MOF-74 HSE03-13-MOF-freq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/27517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morales-Vidal, Jordi
Formula: C41H30Fe3O14
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: -3005.59757079 Eh
Zero-point correction 0.436263 Eh
Thermal correction to Energy 0.463163 Eh
Thermal correction to Enthalpy 0.464108 Eh
Thermal correction to Gibbs Free Energy 0.378003 Eh
Sum of electronic and zero-point Energies -3005.161308 Eh
Sum of electronic and thermal Energies -3005.134407 Eh
Sum of electronic and thermal Enthalpies -3005.133463 Eh
Sum of electronic and thermal Free Energies -3005.219567 Eh

Spin

S^2

S**2 before annihilation = 42.0423

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6803 4.4857 -4.4076 9.1748

Quadrupole moment

XX YY ZZ XY XZ YZ
-303.5930 -325.4775 -330.6024 14.4948 -3.2714 12.7709

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