GENERAL INFO

Title: /Ligand_Exchange_M2 Defect_OH_DMSO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330723
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C37H38O32SZr6
Calculation type: Single point Minimum
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: -4517.58576176 Eh
Zero-point correction 0.754578 Eh
Thermal correction to Energy 0.831207 Eh
Thermal correction to Enthalpy 0.832152 Eh
Thermal correction to Gibbs Free Energy 0.648987 Eh
Sum of electronic and zero-point Energies -4516.831184 Eh
Sum of electronic and thermal Energies -4516.754554 Eh
Sum of electronic and thermal Enthalpies -4516.753610 Eh
Sum of electronic and thermal Free Energies -4516.936774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3564 7.8243 5.5304 10.5253

Quadrupole moment

XX YY ZZ XY XZ YZ
-482.2058 -492.1187 -504.4216 -11.2889 -10.5935 12.8992

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