GENERAL INFO

Title: /Ligand_Exchange_M2 Defect_H2O_MeO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321126
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C36H36O32Zr6
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: -4080.31603927 Eh
Zero-point correction 0.727697 Eh
Thermal correction to Energy 0.801099 Eh
Thermal correction to Enthalpy 0.802043 Eh
Thermal correction to Gibbs Free Energy 0.625649 Eh
Sum of electronic and zero-point Energies -4079.588343 Eh
Sum of electronic and thermal Energies -4079.514940 Eh
Sum of electronic and thermal Enthalpies -4079.513996 Eh
Sum of electronic and thermal Free Energies -4079.690391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5646 -0.0202 -4.7768 5.0266

Quadrupole moment

XX YY ZZ XY XZ YZ
-458.1964 -485.7605 -490.2582 -1.4670 -5.4310 2.1768

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