GENERAL INFO

Title: Zr6cluster_4oh
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/313101
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc
Formula: C8H16O28Zr6
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: -2702.36307501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0386 -2.1469 0.0907 3.7216

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.1971 -349.0671 -319.8732 -7.3707 21.1876 -10.9435

JOB |

Energies

Energy Value Units
SCF Done: -2702.36307501 Eh
Zero-point correction 0.326660 Eh
Thermal correction to Energy 0.378500 Eh
Thermal correction to Enthalpy 0.379445 Eh
Thermal correction to Gibbs Free Energy 0.250089 Eh
Sum of electronic and zero-point Energies -2702.036415 Eh
Sum of electronic and thermal Energies -2701.984575 Eh
Sum of electronic and thermal Enthalpies -2701.983630 Eh
Sum of electronic and thermal Free Energies -2702.112986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0386 -2.1469 0.0907 3.7216

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.1964 -349.0671 -319.8729 -7.3704 21.1880 -10.9434

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