GENERAL INFO

Title: Zr6cluster_oh_h
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/313094
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc
Formula: C8H10O24Zr6
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: -2397.65321047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0656 -1.2394 0.9874 1.9096

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.8558 -304.0204 -293.1437 -11.7588 16.8768 8.3334

JOB |

Energies

Energy Value Units
SCF Done: -2397.65321047 Eh
Zero-point correction 0.245327 Eh
Thermal correction to Energy 0.288598 Eh
Thermal correction to Enthalpy 0.289542 Eh
Thermal correction to Gibbs Free Energy 0.175659 Eh
Sum of electronic and zero-point Energies -2397.407884 Eh
Sum of electronic and thermal Energies -2397.364613 Eh
Sum of electronic and thermal Enthalpies -2397.363669 Eh
Sum of electronic and thermal Free Energies -2397.477552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0656 -1.2395 0.9874 1.9096

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.8559 -304.0206 -293.1437 -11.7589 16.8767 8.3333

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