GENERAL INFO

Title: /Cluster_PBE-D3_(diffuse) I8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314066
Program: Gaussian 16 ES64L-G16RevC.01
Author: Le, Hiep
Formula: C40H38O32Zr6
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: -4232.03427470 Eh
Zero-point correction 0.752491 Eh
Thermal correction to Energy 0.830463 Eh
Thermal correction to Enthalpy 0.831408 Eh
Thermal correction to Gibbs Free Energy 0.643975 Eh
Sum of electronic and zero-point Energies -4231.281784 Eh
Sum of electronic and thermal Energies -4231.203811 Eh
Sum of electronic and thermal Enthalpies -4231.202867 Eh
Sum of electronic and thermal Free Energies -4231.390300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3118 10.7824 3.2398 11.2629

Quadrupole moment

XX YY ZZ XY XZ YZ
-490.8514 -485.5426 -517.8548 4.6988 0.6441 5.8131

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