GENERAL INFO

Title: /Cluster_M06-L I2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314133
Program: Gaussian 16 ES64L-G16RevC.01
Author: Le, Hiep
Formula: C44H48O34Zr6
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: -4544.51282722 Eh
Zero-point correction 0.916638 Eh
Thermal correction to Energy 1.001732 Eh
Thermal correction to Enthalpy 1.002676 Eh
Thermal correction to Gibbs Free Energy 0.802652 Eh
Sum of electronic and zero-point Energies -4543.596189 Eh
Sum of electronic and thermal Energies -4543.511095 Eh
Sum of electronic and thermal Enthalpies -4543.510151 Eh
Sum of electronic and thermal Free Energies -4543.710175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1970 8.6007 3.5483 9.5598

Quadrupole moment

XX YY ZZ XY XZ YZ
-519.6102 -537.1376 -547.5884 0.7934 -0.5617 8.4610

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