GENERAL INFO

Title: /Ligand_Exchange_M2 Defect_H2O_AcO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321122
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C37H36O33Zr6
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: -4193.56318121 Eh
Zero-point correction 0.738265 Eh
Thermal correction to Energy 0.813355 Eh
Thermal correction to Enthalpy 0.814299 Eh
Thermal correction to Gibbs Free Energy 0.634333 Eh
Sum of electronic and zero-point Energies -4192.824916 Eh
Sum of electronic and thermal Energies -4192.749826 Eh
Sum of electronic and thermal Enthalpies -4192.748882 Eh
Sum of electronic and thermal Free Energies -4192.928848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1428 1.6717 3.6760 4.1969

Quadrupole moment

XX YY ZZ XY XZ YZ
-469.4583 -492.6329 -501.7213 1.3230 -6.9611 -1.8115

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