GENERAL INFO

Title: /Cluster_PBE-D3_(diffuse) I5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314070
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: -4347.58655640 Eh
Zero-point correction 0.805406 Eh
Thermal correction to Energy 0.887073 Eh
Thermal correction to Enthalpy 0.888017 Eh
Thermal correction to Gibbs Free Energy 0.692444 Eh
Sum of electronic and zero-point Energies -4346.781150 Eh
Sum of electronic and thermal Energies -4346.699484 Eh
Sum of electronic and thermal Enthalpies -4346.698540 Eh
Sum of electronic and thermal Free Energies -4346.894112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8379 8.7228 -2.0859 9.1552

Quadrupole moment

XX YY ZZ XY XZ YZ
-499.4091 -513.8868 -525.8188 -0.0711 0.7205 -10.4519

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