GENERAL INFO

Title: /Cluster_M06 I7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314085
Program: Gaussian 16 ES64L-G16RevC.01
Author: Le, Hiep
Formula: C41H42O33Zr6
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: -4349.30682868 Eh
Zero-point correction 0.829695 Eh
Thermal correction to Energy 0.908810 Eh
Thermal correction to Enthalpy 0.909754 Eh
Thermal correction to Gibbs Free Energy 0.722392 Eh
Sum of electronic and zero-point Energies -4348.477134 Eh
Sum of electronic and thermal Energies -4348.398019 Eh
Sum of electronic and thermal Enthalpies -4348.397075 Eh
Sum of electronic and thermal Free Energies -4348.584437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4992 8.9729 3.0443 9.4884

Quadrupole moment

XX YY ZZ XY XZ YZ
-500.7692 -502.0923 -528.3426 -0.9616 -0.4581 3.7526

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