GENERAL INFO

Title: /metastable1h2o_without_alkali NB10_opt_CH
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/9401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Segado, Mireia
Formula: H 2 Nb 10 O 29
Calculation type: Geometry optimization TS
Method(s): RPBE1PBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -6 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2753.71908515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7137 -4.3163 0.5879 6.4183

Quadrupole moment

XX YY ZZ XY XZ YZ
-616.4951 -747.8140 -561.6177 17.0512 -26.3714 3.0256

JOB |

Energies

Energy Value Units
SCF Done: -2753.71908515 Eh
Zero-point correction 0.121571 Eh
Thermal correction to Energy 0.167416 Eh
Thermal correction to Enthalpy 0.168361 Eh
Thermal correction to Gibbs Free Energy 0.050969 Eh
Sum of electronic and zero-point Energies -2753.597514 Eh
Sum of electronic and thermal Energies -2753.551669 Eh
Sum of electronic and thermal Enthalpies -2753.550725 Eh
Sum of electronic and thermal Free Energies -2753.668116 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7137 -4.3163 0.5879 6.4183

Quadrupole moment

XX YY ZZ XY XZ YZ
-616.4951 -747.8140 -561.6177 17.0512 -26.3714 3.0256

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