GENERAL INFO

Title: /Cluster_M06 I5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314089
Program: Gaussian 16 ES64L-G16RevC.01
Author: Le, Hiep
Formula: C41H42O33Zr6
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: -4349.32952917 Eh
Zero-point correction 0.830531 Eh
Thermal correction to Energy 0.909396 Eh
Thermal correction to Enthalpy 0.910341 Eh
Thermal correction to Gibbs Free Energy 0.722344 Eh
Sum of electronic and zero-point Energies -4348.498998 Eh
Sum of electronic and thermal Energies -4348.420133 Eh
Sum of electronic and thermal Enthalpies -4348.419189 Eh
Sum of electronic and thermal Free Energies -4348.607185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9404 7.9060 -2.1764 8.4266

Quadrupole moment

XX YY ZZ XY XZ YZ
-498.7619 -512.0375 -523.4625 -0.2291 0.4496 -10.8320

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