GENERAL INFO

Title: ZrNH2_IV_OH2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320876
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 Methanol
Eps= 32.613000
Eps(inf)= 1.765709

JOB |

Energies

Energy Value Units
SCF Done: -2924.94307767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
50.7115 135.1704 128.1510 193.0424

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8082 1556.6747 1331.5261 698.0547 673.6805 1807.9512

JOB |

Energies

Energy Value Units
SCF Done: -2924.94307767 Eh
Zero-point correction 0.984972 Eh
Thermal correction to Energy 1.053823 Eh
Thermal correction to Enthalpy 1.054767 Eh
Thermal correction to Gibbs Free Energy 0.879667 Eh
Sum of electronic and zero-point Energies -2923.958105 Eh
Sum of electronic and thermal Energies -2923.889255 Eh
Sum of electronic and thermal Enthalpies -2923.888311 Eh
Sum of electronic and thermal Free Energies -2924.063410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
50.7115 135.1704 128.1510 193.0424

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8082 1556.6747 1331.5261 698.0547 673.6805 1807.9513

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