GENERAL INFO

Title: ZrNH2_IV_OH_LicoordporN3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337129
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: -13410.0259921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
59.1328 129.3071 126.9173 190.5912

Quadrupole moment

XX YY ZZ XY XZ YZ
5.8628 1382.5001 1305.8028 770.6222 775.9291 1703.8875

JOB |

Energies

Energy Value Units
SCF Done: -13410.0259921 Eh
Zero-point correction 0.981971 Eh
Thermal correction to Energy 1.050553 Eh
Thermal correction to Enthalpy 1.051498 Eh
Thermal correction to Gibbs Free Energy 0.878010 Eh
Sum of electronic and zero-point Energies -13409.044021 Eh
Sum of electronic and thermal Energies -13408.975439 Eh
Sum of electronic and thermal Enthalpies -13408.974494 Eh
Sum of electronic and thermal Free Energies -13409.147982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
59.1328 129.3071 126.9173 190.5912

Quadrupole moment

XX YY ZZ XY XZ YZ
5.8621 1382.4994 1305.8038 770.6214 775.9286 1703.8877

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