GENERAL INFO

Title: /Cluster-Fe-MOF-74 PBE0-MOF-freq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/27533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morales-Vidal, Jordi
Formula: C41H30Fe3O14
Calculation type: Single point Structure
Method(s): UPBE1PBE - 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: -3002.87192750 Eh
Zero-point correction 0.443366 Eh
Thermal correction to Energy 0.469843 Eh
Thermal correction to Enthalpy 0.470787 Eh
Thermal correction to Gibbs Free Energy 0.385458 Eh
Sum of electronic and zero-point Energies -3002.428562 Eh
Sum of electronic and thermal Energies -3002.402084 Eh
Sum of electronic and thermal Enthalpies -3002.401140 Eh
Sum of electronic and thermal Free Energies -3002.486469 Eh

Spin

S^2

S**2 before annihilation = 42.0302

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9259 4.8653 -4.9782 9.8195

Quadrupole moment

XX YY ZZ XY XZ YZ
-303.8680 -326.0512 -330.7548 16.2916 -4.2470 13.7915

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