GENERAL INFO

Title: /Cluster_M06 I3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314091
Program: Gaussian 16 ES64L-G16RevC.01
Author: Le, Hiep
Formula: C44H48O34Zr6
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: -4542.22829129 Eh
Zero-point correction 0.916315 Eh
Thermal correction to Energy 1.000859 Eh
Thermal correction to Enthalpy 1.001803 Eh
Thermal correction to Gibbs Free Energy 0.803736 Eh
Sum of electronic and zero-point Energies -4541.311977 Eh
Sum of electronic and thermal Energies -4541.227432 Eh
Sum of electronic and thermal Enthalpies -4541.226488 Eh
Sum of electronic and thermal Free Energies -4541.424555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5112 8.7419 3.5524 9.4500

Quadrupole moment

XX YY ZZ XY XZ YZ
-520.3973 -536.8159 -545.7286 -7.8959 -1.5815 11.3626

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