GENERAL INFO

Title: /Cluster_PBE-D3 TS2-3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314169
Program: Gaussian 16 ES64L-G16RevC.01
Author: Le, Hiep
Formula: C44H48O34Zr6
Calculation type: Single point Minimum
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: -4540.25283724 Eh
Zero-point correction 0.886699 Eh
Thermal correction to Energy 0.972932 Eh
Thermal correction to Enthalpy 0.973877 Eh
Thermal correction to Gibbs Free Energy 0.771771 Eh
Sum of electronic and zero-point Energies -4539.366139 Eh
Sum of electronic and thermal Energies -4539.279905 Eh
Sum of electronic and thermal Enthalpies -4539.278961 Eh
Sum of electronic and thermal Free Energies -4539.481067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4902 9.8659 -0.5482 10.1900

Quadrupole moment

XX YY ZZ XY XZ YZ
-519.0783 -533.5697 -551.9725 -2.6748 0.7971 -2.1275

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