GENERAL INFO

Title: ZrNH2_IV_OH_LiNO3sincoord_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337126
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: -13690.3027764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
26.7899 59.6861 71.4135 96.8505

Quadrupole moment

XX YY ZZ XY XZ YZ
-297.6232 555.6287 534.8769 341.6893 344.2964 870.9984

JOB |

Energies

Energy Value Units
SCF Done: -13690.3027764 Eh
Zero-point correction 0.992898 Eh
Thermal correction to Energy 1.067354 Eh
Thermal correction to Enthalpy 1.068298 Eh
Thermal correction to Gibbs Free Energy 0.864283 Eh
Sum of electronic and zero-point Energies -13689.309878 Eh
Sum of electronic and thermal Energies -13689.235422 Eh
Sum of electronic and thermal Enthalpies -13689.234478 Eh
Sum of electronic and thermal Free Energies -13689.438494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
26.7899 59.6861 71.4135 96.8505

Quadrupole moment

XX YY ZZ XY XZ YZ
-297.6231 555.6288 534.8764 341.6892 344.2963 870.9981

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