GENERAL INFO

Title: ZrNH2_IV_O_ConLiCoordinadaporOyNO3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337131
Program: Gaussian 09 AM64L-G09RevB.01
Author: Garrido Barros, Pablo
Formula:
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:

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -13690.3499879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
26.5588 52.0843 62.6521 85.6939

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.7939 64.4069 393.5227 304.9575 365.8455 634.5747

JOB |

Energies

Energy Value Units
SCF Done: -13690.3499879 Eh
Zero-point correction 0.996691 Eh
Thermal correction to Energy 1.069844 Eh
Thermal correction to Enthalpy 1.070788 Eh
Thermal correction to Gibbs Free Energy 0.885747 Eh
Sum of electronic and zero-point Energies -13689.353297 Eh
Sum of electronic and thermal Energies -13689.280144 Eh
Sum of electronic and thermal Enthalpies -13689.279200 Eh
Sum of electronic and thermal Free Energies -13689.464241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
26.5588 52.0844 62.6521 85.6939

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.7941 64.4076 393.5229 304.9574 365.8452 634.5752

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