GENERAL INFO

Title: /Cluster_PBE-D3 I10
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314158
Program: Gaussian 16 ES64L-G16RevC.01
Author: Le, Hiep
Formula: C43H46O33Zr6
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -4425.92957614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7903 12.5823 2.6513 12.9826

Quadrupole moment

XX YY ZZ XY XZ YZ
-520.1887 -486.6773 -549.9859 4.3639 0.1560 2.8947

JOB |

Energies

Energy Value Units
SCF Done: -4425.92957614 Eh
Zero-point correction 0.858705 Eh
Thermal correction to Energy 0.943667 Eh
Thermal correction to Enthalpy 0.944611 Eh
Thermal correction to Gibbs Free Energy 0.739520 Eh
Sum of electronic and zero-point Energies -4425.070871 Eh
Sum of electronic and thermal Energies -4424.985910 Eh
Sum of electronic and thermal Enthalpies -4424.984965 Eh
Sum of electronic and thermal Free Energies -4425.190057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7904 12.5822 2.6513 12.9826

Quadrupole moment

XX YY ZZ XY XZ YZ
-520.1882 -486.6776 -549.9860 4.3639 0.1560 2.8949

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