GENERAL INFO

Title: /Cluster-Fe-MOF-74 M06-L-OH-freq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/27455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morales-Vidal, Jordi
Formula: C41H31Fe3O15
Calculation type: Single point Minimum
Method(s): UM06L
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: -3081.55762053 Eh
Zero-point correction 0.453031 Eh
Thermal correction to Energy 0.481716 Eh
Thermal correction to Enthalpy 0.482660 Eh
Thermal correction to Gibbs Free Energy 0.392984 Eh
Sum of electronic and zero-point Energies -3081.104590 Eh
Sum of electronic and thermal Energies -3081.075904 Eh
Sum of electronic and thermal Enthalpies -3081.074960 Eh
Sum of electronic and thermal Free Energies -3081.164637 Eh

Spin

S^2

S**2 before annihilation = 48.8140

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9545 3.4486 2.4233 8.1320

Quadrupole moment

XX YY ZZ XY XZ YZ
-304.2633 -332.3092 -339.7684 -17.5597 -4.5157 -16.9326

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