GENERAL INFO

Title: /Cluster_PBE-D3_(diffuse) I3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314072
Program: Gaussian 16 ES64L-G16RevC.01
Author: Le, Hiep
Formula: C44H48O34Zr6
Calculation type: Single point Structure
Method(s): RPBEPBE - Grimme-D3
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: -4540.38532609 Eh
Zero-point correction 0.888564 Eh
Thermal correction to Energy 0.976661 Eh
Thermal correction to Enthalpy 0.977605 Eh
Thermal correction to Gibbs Free Energy 0.769159 Eh
Sum of electronic and zero-point Energies -4539.496762 Eh
Sum of electronic and thermal Energies -4539.408665 Eh
Sum of electronic and thermal Enthalpies -4539.407721 Eh
Sum of electronic and thermal Free Energies -4539.616167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2564 9.8160 3.3964 10.4627

Quadrupole moment

XX YY ZZ XY XZ YZ
-522.2306 -537.8921 -548.1306 -7.8939 -0.8979 11.8758

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