GENERAL INFO

Title: ZrNH2_IV_OH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320882
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: -2924.50898153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
26.3602 63.9327 63.3989 93.8172

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.9502 476.5216 444.6393 335.6205 349.6705 848.5107

JOB |

Energies

Energy Value Units
SCF Done: -2924.50898153 Eh
Zero-point correction 0.971653 Eh
Thermal correction to Energy 1.040363 Eh
Thermal correction to Enthalpy 1.041307 Eh
Thermal correction to Gibbs Free Energy 0.867527 Eh
Sum of electronic and zero-point Energies -2923.537329 Eh
Sum of electronic and thermal Energies -2923.468619 Eh
Sum of electronic and thermal Enthalpies -2923.467674 Eh
Sum of electronic and thermal Free Energies -2923.641455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
26.3602 63.9327 63.3989 93.8172

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.9502 476.5216 444.6393 335.6205 349.6705 848.5107

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