GENERAL INFO

Title: /Cluster-Fe-MOF-74 M06-L-H₂-freq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/27490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morales-Vidal, Jordi
Formula: H2
Calculation type: Single point Minimum
Method(s): RM06L
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: -1.17026402278 Eh
Zero-point correction 0.010019 Eh
Thermal correction to Energy 0.012379 Eh
Thermal correction to Enthalpy 0.013323 Eh
Thermal correction to Gibbs Free Energy -0.001473 Eh
Sum of electronic and zero-point Energies -1.160245 Eh
Sum of electronic and thermal Energies -1.157885 Eh
Sum of electronic and thermal Enthalpies -1.156941 Eh
Sum of electronic and thermal Free Energies -1.171737 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
-2.0375 -2.0375 -1.5289 0.0000 0.0000 0.0000

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