GENERAL INFO

Title: /Cluster-Fe-MOF-74 PBE0-H₂-freq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/27480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morales-Vidal, Jordi
Formula: H2
Calculation type: Single point Minimum
Method(s): RPBE1PBE - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group D*H NOp 8

JOB |

Energies

Energy Value Units
SCF Done: -1.16704685000 Eh
Zero-point correction 0.010158 Eh
Thermal correction to Energy 0.012518 Eh
Thermal correction to Enthalpy 0.013462 Eh
Thermal correction to Gibbs Free Energy -0.001333 Eh
Sum of electronic and zero-point Energies -1.156889 Eh
Sum of electronic and thermal Energies -1.154529 Eh
Sum of electronic and thermal Enthalpies -1.153585 Eh
Sum of electronic and thermal Free Energies -1.168380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.0374 -2.0374 -1.5128 0.0000 0.0000 0.0000

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