GENERAL INFO

Title: /Cluster_M06-L I5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314129
Program: Gaussian 16 ES64L-G16RevC.01
Author: Le, Hiep
Formula: C41H42O33Zr6
Calculation type: Single point Structure
Method(s): RM06L
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: -4351.50094900 Eh
Zero-point correction 0.830575 Eh
Thermal correction to Energy 0.909873 Eh
Thermal correction to Enthalpy 0.910817 Eh
Thermal correction to Gibbs Free Energy 0.721053 Eh
Sum of electronic and zero-point Energies -4350.670374 Eh
Sum of electronic and thermal Energies -4350.591076 Eh
Sum of electronic and thermal Enthalpies -4350.590132 Eh
Sum of electronic and thermal Free Energies -4350.779896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7418 7.4357 2.8920 8.1662

Quadrupole moment

XX YY ZZ XY XZ YZ
-499.1081 -515.5251 -521.0580 0.3746 1.1403 10.5873

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