GENERAL INFO

Title: /Cluster-Fe-MOF-74 B3LYP-H₂O-freq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/27466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morales-Vidal, Jordi
Formula: H2O
Calculation type: Single point Minimum
Method(s): RB3LYP - 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 C2V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -76.4331284690 Eh
Zero-point correction 0.021304 Eh
Thermal correction to Energy 0.024139 Eh
Thermal correction to Enthalpy 0.025083 Eh
Thermal correction to Gibbs Free Energy 0.003656 Eh
Sum of electronic and zero-point Energies -76.411825 Eh
Sum of electronic and thermal Energies -76.408989 Eh
Sum of electronic and thermal Enthalpies -76.408045 Eh
Sum of electronic and thermal Free Energies -76.429473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -2.1969 2.1969

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.8834 -4.3695 -6.5405 0.0000 0.0000 0.0000

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