GENERAL INFO

Title: ZrNH2_IV_O_ConLiCoordinadaporN3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337136
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: -13409.9630345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
60.4638 124.6744 124.2065 186.0829

Quadrupole moment

XX YY ZZ XY XZ YZ
57.1476 1295.4956 1269.4883 759.4417 778.0278 1606.1926

JOB |

Energies

Energy Value Units
SCF Done: -13409.9630345 Eh
Zero-point correction 0.980692 Eh
Thermal correction to Energy 1.050657 Eh
Thermal correction to Enthalpy 1.051601 Eh
Thermal correction to Gibbs Free Energy 0.873646 Eh
Sum of electronic and zero-point Energies -13408.982343 Eh
Sum of electronic and thermal Energies -13408.912377 Eh
Sum of electronic and thermal Enthalpies -13408.911433 Eh
Sum of electronic and thermal Free Energies -13409.089389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
60.4639 124.6745 124.2065 186.0829

Quadrupole moment

XX YY ZZ XY XZ YZ
57.1482 1295.4961 1269.4873 759.4425 778.0281 1606.1924

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