GENERAL INFO

Title: /Cluster_PBE-D3 I0
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314172
Program: Gaussian 16 ES64L-G16RevC.01
Author: Le, Hiep
Formula: C41H46O32Zr6
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: -4274.75947514 Eh
Zero-point correction 0.841510 Eh
Thermal correction to Energy 0.923917 Eh
Thermal correction to Enthalpy 0.924861 Eh
Thermal correction to Gibbs Free Energy 0.729259 Eh
Sum of electronic and zero-point Energies -4273.917965 Eh
Sum of electronic and thermal Energies -4273.835559 Eh
Sum of electronic and thermal Enthalpies -4273.834614 Eh
Sum of electronic and thermal Free Energies -4274.030216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6889 4.7691 4.3297 6.4781

Quadrupole moment

XX YY ZZ XY XZ YZ
-495.3549 -522.7917 -516.1143 -0.1048 1.7244 -1.6477

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