GENERAL INFO

Title: /Ligand_Exchange_M2 Defect_OH_DMMP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321120
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C38H41O34PZr6
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: -4651.00061937 Eh
Zero-point correction 0.804337 Eh
Thermal correction to Energy 0.884608 Eh
Thermal correction to Enthalpy 0.885552 Eh
Thermal correction to Gibbs Free Energy 0.694927 Eh
Sum of electronic and zero-point Energies -4650.196282 Eh
Sum of electronic and thermal Energies -4650.116011 Eh
Sum of electronic and thermal Enthalpies -4650.115067 Eh
Sum of electronic and thermal Free Energies -4650.305692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8956 10.0733 0.8956 10.1526

Quadrupole moment

XX YY ZZ XY XZ YZ
-498.8826 -503.4686 -527.2848 4.4171 -3.0018 -0.1586

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