GENERAL INFO

Title: /Cluster-Fe-MOF-74 PBE0-O-freq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/27529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morales-Vidal, Jordi
Formula: C41H30Fe3O15
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 13

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3077.93721556 Eh
Zero-point correction 0.446465 Eh
Thermal correction to Energy 0.473889 Eh
Thermal correction to Enthalpy 0.474834 Eh
Thermal correction to Gibbs Free Energy 0.387893 Eh
Sum of electronic and zero-point Energies -3077.490751 Eh
Sum of electronic and thermal Energies -3077.463326 Eh
Sum of electronic and thermal Enthalpies -3077.462382 Eh
Sum of electronic and thermal Free Energies -3077.549322 Eh

Spin

S^2

S**2 before annihilation = 42.1914

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3418 3.8263 3.7441 8.2992

Quadrupole moment

XX YY ZZ XY XZ YZ
-303.6016 -330.2948 -334.9364 -17.3305 -3.4369 -20.0017

Report data Creative Commons License
This HTML file Creative Commons License