GENERAL INFO

Title: D-ZrOH
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Puiggalí I Jou, Jordi: Solé-Daura, Albert: Carbo, Jordi
Formula: HO62P2W17Zr
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -7 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -6551.93549437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-248.2807 -441.0580 -1107.2911 1217.4847

Quadrupole moment

XX YY ZZ XY XZ YZ
-3015.3903 -7015.6346 -37717.3256 -3217.6319 -8122.9363 -14622.8560

JOB |

Energies

Energy Value Units
SCF Done: -6551.93549472 Eh
Zero-point correction 0.238862 Eh
Thermal correction to Energy 0.333500 Eh
Thermal correction to Enthalpy 0.334444 Eh
Thermal correction to Gibbs Free Energy 0.118903 Eh
Sum of electronic and zero-point Energies -6551.696633 Eh
Sum of electronic and thermal Energies -6551.601995 Eh
Sum of electronic and thermal Enthalpies -6551.601051 Eh
Sum of electronic and thermal Free Energies -6551.816592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-248.2807 -441.0581 -1107.2910 1217.4847

Quadrupole moment

XX YY ZZ XY XZ YZ
-3015.3912 -7015.6354 -37717.3244 -3217.6326 -8122.9376 -14622.8566

Report data Creative Commons License
This HTML file Creative Commons License