GENERAL INFO

Title: ZrNH2_IV_O_ConLiCoordinadaporN3yNO3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337135
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 Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -13690.2732462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.6077 58.9387 59.8460 84.9369

Quadrupole moment

XX YY ZZ XY XZ YZ
-483.4546 348.1069 370.6472 94.2984 128.6225 722.1315

JOB |

Energies

Energy Value Units
SCF Done: -13690.2732462 Eh
Zero-point correction 0.995461 Eh
Thermal correction to Energy 1.070608 Eh
Thermal correction to Enthalpy 1.071552 Eh
Thermal correction to Gibbs Free Energy 0.878382 Eh
Sum of electronic and zero-point Energies -13689.277785 Eh
Sum of electronic and thermal Energies -13689.202638 Eh
Sum of electronic and thermal Enthalpies -13689.201694 Eh
Sum of electronic and thermal Free Energies -13689.394864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.6077 58.9387 59.8460 84.9369

Quadrupole moment

XX YY ZZ XY XZ YZ
-483.4539 348.1075 370.6472 94.2993 128.6228 722.1317

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