GENERAL INFO

Title: /Ligand_Exchange_M2 Defect_OH_AcH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321124
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C37H36O32Zr6
Calculation type: Single point Structure
Method(s): RM06
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -4118.34911921 Eh
Zero-point correction 0.730771 Eh
Thermal correction to Energy 0.806008 Eh
Thermal correction to Enthalpy 0.806952 Eh
Thermal correction to Gibbs Free Energy 0.625392 Eh
Sum of electronic and zero-point Energies -4117.618348 Eh
Sum of electronic and thermal Energies -4117.543111 Eh
Sum of electronic and thermal Enthalpies -4117.542167 Eh
Sum of electronic and thermal Free Energies -4117.723727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4248 3.7457 6.7453 7.8460

Quadrupole moment

XX YY ZZ XY XZ YZ
-469.9272 -490.8931 -482.4062 1.0476 -4.9444 11.5899

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