GENERAL INFO

Title: /Ligand_Exchange_M2 Defect_OH_DMF
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330724
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C38H39NO32Zr6
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: -4212.90658870 Eh
Zero-point correction 0.777400 Eh
Thermal correction to Energy 0.854800 Eh
Thermal correction to Enthalpy 0.855745 Eh
Thermal correction to Gibbs Free Energy 0.669549 Eh
Sum of electronic and zero-point Energies -4212.129189 Eh
Sum of electronic and thermal Energies -4212.051788 Eh
Sum of electronic and thermal Enthalpies -4212.050844 Eh
Sum of electronic and thermal Free Energies -4212.237040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1353 9.1818 3.8978 10.0393

Quadrupole moment

XX YY ZZ XY XZ YZ
-486.9947 -475.8826 -508.1748 -0.4177 -4.0411 12.2509

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