GENERAL INFO

Title: /Ligand_Exchange_M2 Defect_OH_AcMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321123
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C38H38O32Zr6
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: -4157.61415896 Eh
Zero-point correction 0.759031 Eh
Thermal correction to Energy 0.835372 Eh
Thermal correction to Enthalpy 0.836316 Eh
Thermal correction to Gibbs Free Energy 0.653256 Eh
Sum of electronic and zero-point Energies -4156.855128 Eh
Sum of electronic and thermal Energies -4156.778787 Eh
Sum of electronic and thermal Enthalpies -4156.777843 Eh
Sum of electronic and thermal Free Energies -4156.960903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8674 7.9239 5.3983 9.6271

Quadrupole moment

XX YY ZZ XY XZ YZ
-478.0583 -476.7452 -501.8236 2.7090 -2.8624 15.8595

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