GENERAL INFO

Title: /Cluster-Fe-MOF-74 HSE03-13-OH-freq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/27515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morales-Vidal, Jordi
Formula: C41H31Fe3O15
Calculation type: Single point Minimum
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: -3081.41083631 Eh
Zero-point correction 0.448701 Eh
Thermal correction to Energy 0.477879 Eh
Thermal correction to Enthalpy 0.478823 Eh
Thermal correction to Gibbs Free Energy 0.388066 Eh
Sum of electronic and zero-point Energies -3080.962135 Eh
Sum of electronic and thermal Energies -3080.932958 Eh
Sum of electronic and thermal Enthalpies -3080.932013 Eh
Sum of electronic and thermal Free Energies -3081.022770 Eh

Spin

S^2

S**2 before annihilation = 48.7919

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3395 4.7348 2.9980 8.4614

Quadrupole moment

XX YY ZZ XY XZ YZ
-305.2164 -327.9785 -338.4504 -16.5220 -3.7436 -17.7297

Report data Creative Commons License
This HTML file Creative Commons License