GENERAL INFO

Title: Zr6cluster
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/313098
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc
Formula: C8H8O24Zr6
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: -2396.49620907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7100 0.9221 -1.1381 1.6278

Quadrupole moment

XX YY ZZ XY XZ YZ
-278.3498 -275.6864 -307.8080 12.1030 -12.0220 0.5117

JOB |

Energies

Energy Value Units
SCF Done: -2396.49620907 Eh
Zero-point correction 0.227632 Eh
Thermal correction to Energy 0.270085 Eh
Thermal correction to Enthalpy 0.271029 Eh
Thermal correction to Gibbs Free Energy 0.158194 Eh
Sum of electronic and zero-point Energies -2396.268577 Eh
Sum of electronic and thermal Energies -2396.226124 Eh
Sum of electronic and thermal Enthalpies -2396.225180 Eh
Sum of electronic and thermal Free Energies -2396.338015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7100 0.9221 -1.1381 1.6278

Quadrupole moment

XX YY ZZ XY XZ YZ
-278.3502 -275.6859 -307.8081 12.1032 -12.0220 0.5120

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