GENERAL INFO

Title: Zr6cluster_co2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/313096
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc
Formula: C9H8O26Zr6
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: -2585.11853643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4470 0.7881 5.4595 5.7027

Quadrupole moment

XX YY ZZ XY XZ YZ
-273.5738 -290.8027 -259.8332 13.8742 70.7610 40.6391

JOB |

Energies

Energy Value Units
SCF Done: -2585.11853643 Eh
Zero-point correction 0.243226 Eh
Thermal correction to Energy 0.287603 Eh
Thermal correction to Enthalpy 0.288548 Eh
Thermal correction to Gibbs Free Energy 0.172818 Eh
Sum of electronic and zero-point Energies -2584.875310 Eh
Sum of electronic and thermal Energies -2584.830933 Eh
Sum of electronic and thermal Enthalpies -2584.829989 Eh
Sum of electronic and thermal Free Energies -2584.945718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4471 0.7881 5.4595 5.7027

Quadrupole moment

XX YY ZZ XY XZ YZ
-273.5725 -290.8021 -259.8336 13.8750 70.7611 40.6392

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