GENERAL INFO

Title: /Cluster-Fe-MOF-74 B3LYP-15-MOF-freq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/27501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morales-Vidal, Jordi
Formula: C41H30Fe3O14
Calculation type: Single point Minimum
Method(s): UB3LYP - 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: -3004.33265666 Eh
Zero-point correction 0.437200 Eh
Thermal correction to Energy 0.463974 Eh
Thermal correction to Enthalpy 0.464918 Eh
Thermal correction to Gibbs Free Energy 0.379010 Eh
Sum of electronic and zero-point Energies -3003.895456 Eh
Sum of electronic and thermal Energies -3003.868682 Eh
Sum of electronic and thermal Enthalpies -3003.867738 Eh
Sum of electronic and thermal Free Energies -3003.953646 Eh

Spin

S^2

S**2 before annihilation = 42.0378

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6714 4.4591 -4.4183 9.1604

Quadrupole moment

XX YY ZZ XY XZ YZ
-305.9910 -326.8331 -332.0650 14.7412 -2.1149 12.7131

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