GENERAL INFO

Title: POM_ZrCp_def
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320592
Program: Gaussian 09 AM64L-G09RevB.01
Author: Garrido Barros, Pablo
Formula: C9H13O39PW11Zr
Calculation type: Geometry optimization Minimum
Method(s): RTPSSTPSS
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -4 1

JOB |

Energies

Energy Value Units
SCF Done: -4412.26410637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-244.2789 -145.5132 -364.7427 462.4755

Quadrupole moment

XX YY ZZ XY XZ YZ
-3879.3057 -1893.7551 -7700.4663 -1847.5079 -4641.1849 -2749.6982

JOB |

Energies

Energy Value Units
SCF Done: -4412.26410637 Eh
Zero-point correction 0.336427 Eh
Thermal correction to Energy 0.406083 Eh
Thermal correction to Enthalpy 0.407027 Eh
Thermal correction to Gibbs Free Energy 0.237282 Eh
Sum of electronic and zero-point Energies -4411.927680 Eh
Sum of electronic and thermal Energies -4411.858023 Eh
Sum of electronic and thermal Enthalpies -4411.857079 Eh
Sum of electronic and thermal Free Energies -4412.026825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-244.2789 -145.5132 -364.7427 462.4755

Quadrupole moment

XX YY ZZ XY XZ YZ
-3879.3060 -1893.7549 -7700.4659 -1847.5079 -4641.1852 -2749.6978

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