GENERAL INFO

Title: /Cluster_PBE-D2 I1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314150
Program: Gaussian 16 ES64L-G16RevC.01
Author: Le, Hiep
Formula: C38H38O31Zr6
Calculation type: Single point Structure
Method(s): RPBEPBE - Grimme-D2
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: -4080.82549846 Eh
Zero-point correction 0.736334 Eh
Thermal correction to Energy 0.811916 Eh
Thermal correction to Enthalpy 0.812860 Eh
Thermal correction to Gibbs Free Energy 0.630607 Eh
Sum of electronic and zero-point Energies -4080.089164 Eh
Sum of electronic and thermal Energies -4080.013583 Eh
Sum of electronic and thermal Enthalpies -4080.012639 Eh
Sum of electronic and thermal Free Energies -4080.194891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6193 0.8141 4.5569 4.6703

Quadrupole moment

XX YY ZZ XY XZ YZ
-463.1008 -498.1538 -492.7482 -1.0863 -0.6606 -4.9586

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