GENERAL INFO

Title: /Cluster_PBE-D3 I11
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314157
Program: Gaussian 16 ES64L-G16RevC.01
Author: Le, Hiep
Formula: C38H38O31Zr6
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: -4080.72803780 Eh
Zero-point correction 0.735169 Eh
Thermal correction to Energy 0.811576 Eh
Thermal correction to Enthalpy 0.812521 Eh
Thermal correction to Gibbs Free Energy 0.628107 Eh
Sum of electronic and zero-point Energies -4079.992869 Eh
Sum of electronic and thermal Energies -4079.916461 Eh
Sum of electronic and thermal Enthalpies -4079.915517 Eh
Sum of electronic and thermal Free Energies -4080.099931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5961 4.7486 4.2210 6.3813

Quadrupole moment

XX YY ZZ XY XZ YZ
-467.1329 -488.5558 -495.5693 -0.4650 1.4737 1.8511

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