GENERAL INFO

Title: /Cluster_M06 I6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314087
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: -4349.31737108 Eh
Zero-point correction 0.832567 Eh
Thermal correction to Energy 0.909825 Eh
Thermal correction to Enthalpy 0.910769 Eh
Thermal correction to Gibbs Free Energy 0.727257 Eh
Sum of electronic and zero-point Energies -4348.484804 Eh
Sum of electronic and thermal Energies -4348.407546 Eh
Sum of electronic and thermal Enthalpies -4348.406602 Eh
Sum of electronic and thermal Free Energies -4348.590115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7610 6.4593 1.8197 6.7537

Quadrupole moment

XX YY ZZ XY XZ YZ
-495.8942 -514.9349 -522.3202 0.2823 2.2649 -2.4613

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