GENERAL INFO

Title: /Cluster_PBE0-D3 TS5-6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314108
Program: Gaussian 16 ES64L-G16RevC.01
Author: Le, Hiep
Formula: C41H42O33Zr6
Calculation type: Single point Minimum
Method(s): RPBE1PBE - 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: -4347.36463020 Eh
Zero-point correction 0.838106 Eh
Thermal correction to Energy 0.915673 Eh
Thermal correction to Enthalpy 0.916617 Eh
Thermal correction to Gibbs Free Energy 0.731254 Eh
Sum of electronic and zero-point Energies -4346.526524 Eh
Sum of electronic and thermal Energies -4346.448958 Eh
Sum of electronic and thermal Enthalpies -4346.448013 Eh
Sum of electronic and thermal Free Energies -4346.633376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0678 4.9811 4.8178 7.0116

Quadrupole moment

XX YY ZZ XY XZ YZ
-493.7044 -519.0776 -513.4467 1.1083 4.3718 3.0595

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