GENERAL INFO

Title: /Cluster-Fe-MOF-74 HSE03-OOH-freq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/27519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morales-Vidal, Jordi
Formula: C41H31Fe3O16
Calculation type: Single point Structure
Method(s): UOHSE2PBE - 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: -3158.82664783 Eh
Zero-point correction 0.460988 Eh
Thermal correction to Energy 0.491043 Eh
Thermal correction to Enthalpy 0.491987 Eh
Thermal correction to Gibbs Free Energy 0.398374 Eh
Sum of electronic and zero-point Energies -3158.365660 Eh
Sum of electronic and thermal Energies -3158.335605 Eh
Sum of electronic and thermal Enthalpies -3158.334661 Eh
Sum of electronic and thermal Free Energies -3158.428274 Eh

Spin

S^2

S**2 before annihilation = 48.7856

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7494 5.4267 4.4575 9.7402

Quadrupole moment

XX YY ZZ XY XZ YZ
-313.9158 -337.8478 -332.7881 -17.2707 -2.5152 -13.6329

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