GENERAL INFO

Title: Zr6cluster_1oh
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/313099
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc
Formula: C8H10O25Zr6
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2472.97922172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3087 1.1380 1.6978 2.0671

Quadrupole moment

XX YY ZZ XY XZ YZ
-289.4185 -279.3848 -286.0307 14.6887 11.7901 19.1844

JOB |

Energies

Energy Value Units
SCF Done: -2472.97922171 Eh
Zero-point correction 0.251847 Eh
Thermal correction to Energy 0.296972 Eh
Thermal correction to Enthalpy 0.297916 Eh
Thermal correction to Gibbs Free Energy 0.179728 Eh
Sum of electronic and zero-point Energies -2472.727374 Eh
Sum of electronic and thermal Energies -2472.682250 Eh
Sum of electronic and thermal Enthalpies -2472.681306 Eh
Sum of electronic and thermal Free Energies -2472.799494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3087 1.1380 1.6978 2.0671

Quadrupole moment

XX YY ZZ XY XZ YZ
-289.4178 -279.3848 -286.0302 14.6889 11.7906 19.1846

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