GENERAL INFO

Title: /Cluster_PBE-D3 I4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314167
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: -4347.46117363 Eh
Zero-point correction 0.805648 Eh
Thermal correction to Energy 0.887050 Eh
Thermal correction to Enthalpy 0.887994 Eh
Thermal correction to Gibbs Free Energy 0.693217 Eh
Sum of electronic and zero-point Energies -4346.655525 Eh
Sum of electronic and thermal Energies -4346.574124 Eh
Sum of electronic and thermal Enthalpies -4346.573180 Eh
Sum of electronic and thermal Free Energies -4346.767957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9064 4.8327 2.9684 6.3729

Quadrupole moment

XX YY ZZ XY XZ YZ
-482.7899 -525.7577 -522.5494 -0.2039 -0.8294 2.8674

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