GENERAL INFO

Title: /Cluster_PBE-D3 TS5-6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314165
Program: Gaussian 16 ES64L-G16RevC.01
Author: Le, Hiep
Formula: C41H42O33Zr6
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: -4347.44736520 Eh
Zero-point correction 0.805429 Eh
Thermal correction to Energy 0.885846 Eh
Thermal correction to Enthalpy 0.886790 Eh
Thermal correction to Gibbs Free Energy 0.695390 Eh
Sum of electronic and zero-point Energies -4346.641936 Eh
Sum of electronic and thermal Energies -4346.561519 Eh
Sum of electronic and thermal Enthalpies -4346.560575 Eh
Sum of electronic and thermal Free Energies -4346.751976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0575 5.7354 4.7600 7.5280

Quadrupole moment

XX YY ZZ XY XZ YZ
-497.6572 -520.6634 -517.6626 1.2474 3.9436 3.8798

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