GENERAL INFO

Title: /Cluster-Fe-MOF-74 PBE0-OH-freq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/27531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morales-Vidal, Jordi
Formula: C41H31Fe3O15
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 14

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3078.61706115 Eh
Zero-point correction 0.456233 Eh
Thermal correction to Energy 0.484851 Eh
Thermal correction to Enthalpy 0.485795 Eh
Thermal correction to Gibbs Free Energy 0.396231 Eh
Sum of electronic and zero-point Energies -3078.160829 Eh
Sum of electronic and thermal Energies -3078.132210 Eh
Sum of electronic and thermal Enthalpies -3078.131266 Eh
Sum of electronic and thermal Free Energies -3078.220830 Eh

Spin

S^2

S**2 before annihilation = 48.7815

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5069 5.2678 3.6062 9.1156

Quadrupole moment

XX YY ZZ XY XZ YZ
-306.2530 -328.2990 -338.6494 -17.9115 -4.2361 -18.7070

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