GENERAL INFO

Title: /Ligand_Exchange_M2 Defect_H2O_AsO(OH)2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321121
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C35H35AsO35Zr6
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: -4273.34227418 Eh
Zero-point correction 0.723509 Eh
Thermal correction to Energy 0.800784 Eh
Thermal correction to Enthalpy 0.801728 Eh
Thermal correction to Gibbs Free Energy 0.616184 Eh
Sum of electronic and zero-point Energies -4272.618765 Eh
Sum of electronic and thermal Energies -4272.541491 Eh
Sum of electronic and thermal Enthalpies -4272.540546 Eh
Sum of electronic and thermal Free Energies -4272.726091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1781 3.2610 2.0782 3.8710

Quadrupole moment

XX YY ZZ XY XZ YZ
-481.2082 -516.2643 -502.1102 -1.4705 -6.7407 0.5767

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