GENERAL INFO

Title: /Cluster_PBE-D3 I7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314162
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: -4347.45323101 Eh
Zero-point correction 0.805543 Eh
Thermal correction to Energy 0.887079 Eh
Thermal correction to Enthalpy 0.888023 Eh
Thermal correction to Gibbs Free Energy 0.694470 Eh
Sum of electronic and zero-point Energies -4346.647688 Eh
Sum of electronic and thermal Energies -4346.566153 Eh
Sum of electronic and thermal Enthalpies -4346.565208 Eh
Sum of electronic and thermal Free Energies -4346.758761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3949 8.9526 2.7779 9.3820

Quadrupole moment

XX YY ZZ XY XZ YZ
-501.1220 -503.0980 -528.6105 -1.4025 -0.2293 2.6259

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