GENERAL INFO

Title: /Cluster_PBE-D3_(diffuse) I6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314068
Program: Gaussian 16 ES64L-G16RevC.01
Author: Le, Hiep
Formula: C41H42O33Zr6
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: -4347.57460597 Eh
Zero-point correction 0.807245 Eh
Thermal correction to Energy 0.887269 Eh
Thermal correction to Enthalpy 0.888214 Eh
Thermal correction to Gibbs Free Energy 0.698320 Eh
Sum of electronic and zero-point Energies -4346.767361 Eh
Sum of electronic and thermal Energies -4346.687337 Eh
Sum of electronic and thermal Enthalpies -4346.686392 Eh
Sum of electronic and thermal Free Energies -4346.876286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7495 7.0082 2.2482 7.3980

Quadrupole moment

XX YY ZZ XY XZ YZ
-496.3725 -516.9396 -524.2891 0.0583 1.9375 -2.3980

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