GENERAL INFO

Title: /Ligand_Exchange_M2 Defect_OH_MeOH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321127
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: -4080.31499529 Eh
Zero-point correction 0.727635 Eh
Thermal correction to Energy 0.801015 Eh
Thermal correction to Enthalpy 0.801959 Eh
Thermal correction to Gibbs Free Energy 0.625775 Eh
Sum of electronic and zero-point Energies -4079.587360 Eh
Sum of electronic and thermal Energies -4079.513980 Eh
Sum of electronic and thermal Enthalpies -4079.513036 Eh
Sum of electronic and thermal Free Energies -4079.689220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7644 1.9174 -5.2837 5.8913

Quadrupole moment

XX YY ZZ XY XZ YZ
-459.7858 -483.8491 -488.0321 -0.1124 -5.8518 -4.5082

Report data Creative Commons License
This HTML file Creative Commons License