GENERAL INFO

Title: /Ligand_Exchange_M2 Defect_OH_ACN
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330722
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C37H35NO31Zr6
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: -4097.28636016 Eh
Zero-point correction 0.720534 Eh
Thermal correction to Energy 0.795324 Eh
Thermal correction to Enthalpy 0.796268 Eh
Thermal correction to Gibbs Free Energy 0.616240 Eh
Sum of electronic and zero-point Energies -4096.565826 Eh
Sum of electronic and thermal Energies -4096.491037 Eh
Sum of electronic and thermal Enthalpies -4096.490092 Eh
Sum of electronic and thermal Free Energies -4096.670120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2877 1.6825 -8.2251 8.4936

Quadrupole moment

XX YY ZZ XY XZ YZ
-470.1640 -497.3335 -470.7549 -2.7252 -3.6633 -5.6589

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