GENERAL INFO

Title: /Cluster-Fe-MOF-74 M06-L-MOF-freq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/27457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morales-Vidal, Jordi
Formula: C41H30Fe3O14
Calculation type: Single point Structure
Method(s): UM06L
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: -3005.71964106 Eh
Zero-point correction 0.439351 Eh
Thermal correction to Energy 0.466153 Eh
Thermal correction to Enthalpy 0.467097 Eh
Thermal correction to Gibbs Free Energy 0.381162 Eh
Sum of electronic and zero-point Energies -3005.280290 Eh
Sum of electronic and thermal Energies -3005.253488 Eh
Sum of electronic and thermal Enthalpies -3005.252544 Eh
Sum of electronic and thermal Free Energies -3005.338479 Eh

Spin

S^2

S**2 before annihilation = 42.0673

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1047 3.8482 -4.3985 9.1995

Quadrupole moment

XX YY ZZ XY XZ YZ
-304.2058 -329.1795 -332.9529 14.9502 -3.6579 12.4182

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