GENERAL INFO

Title: Zr6cluster_4oh_ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/313100
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc
Formula: C8H16O28Zr6
Calculation type: Geometry optimization TS
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: -2702.33995662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0949 -1.5185 1.3082 3.6873

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.3017 -334.2484 -304.7021 -0.0845 35.8290 8.2604

JOB |

Energies

Energy Value Units
SCF Done: -2702.33995662 Eh
Zero-point correction 0.322764 Eh
Thermal correction to Energy 0.374002 Eh
Thermal correction to Enthalpy 0.374946 Eh
Thermal correction to Gibbs Free Energy 0.246265 Eh
Sum of electronic and zero-point Energies -2702.017193 Eh
Sum of electronic and thermal Energies -2701.965954 Eh
Sum of electronic and thermal Enthalpies -2701.965010 Eh
Sum of electronic and thermal Free Energies -2702.093692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0950 -1.5185 1.3082 3.6873

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.3018 -334.2482 -304.7021 -0.0840 35.8291 8.2605

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