GENERAL INFO

Title: ZrNH2_IV_O_ConLiCoordinadaporN3yNO3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337134
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: -13690.3365892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0128 61.2890 62.5627 88.1516

Quadrupole moment

XX YY ZZ XY XZ YZ
-560.4461 383.1042 410.8099 74.7578 119.3397 800.3107

JOB |

Energies

Energy Value Units
SCF Done: -13690.3365892 Eh
Zero-point correction 0.996128 Eh
Thermal correction to Energy 1.069098 Eh
Thermal correction to Enthalpy 1.070042 Eh
Thermal correction to Gibbs Free Energy 0.886539 Eh
Sum of electronic and zero-point Energies -13689.340461 Eh
Sum of electronic and thermal Energies -13689.267492 Eh
Sum of electronic and thermal Enthalpies -13689.266547 Eh
Sum of electronic and thermal Free Energies -13689.450050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0128 61.2890 62.5627 88.1515

Quadrupole moment

XX YY ZZ XY XZ YZ
-560.4461 383.1036 410.8096 74.7578 119.3397 800.3103

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