GENERAL INFO

Title: /Barrier_Height_M2 Defect_OiPr_ML_I3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321114
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C44H48O34Zr6
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: -4542.23261403 Eh
Zero-point correction 0.916350 Eh
Thermal correction to Energy 1.000751 Eh
Thermal correction to Enthalpy 1.001695 Eh
Thermal correction to Gibbs Free Energy 0.804281 Eh
Sum of electronic and zero-point Energies -4541.316265 Eh
Sum of electronic and thermal Energies -4541.231863 Eh
Sum of electronic and thermal Enthalpies -4541.230919 Eh
Sum of electronic and thermal Free Energies -4541.428333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8006 9.4155 3.5425 10.4424

Quadrupole moment

XX YY ZZ XY XZ YZ
-519.7620 -534.7237 -549.0856 -1.0081 -0.0217 14.6045

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