GENERAL INFO

Title: /mechanism_without_alkali NB10_opt_EHCH
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/9398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Segado, Mireia
Formula: H 4 Nb 10 O 30
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: -2830.09060341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0924 -6.4350 -4.1570 11.1435

Quadrupole moment

XX YY ZZ XY XZ YZ
-620.0509 -757.8312 -563.4467 -37.2667 -30.1211 19.8356

JOB |

Energies

Energy Value Units
SCF Done: -2830.09060341 Eh
Zero-point correction 0.144206 Eh
Thermal correction to Energy 0.192482 Eh
Thermal correction to Enthalpy 0.193427 Eh
Thermal correction to Gibbs Free Energy 0.071222 Eh
Sum of electronic and zero-point Energies -2829.946397 Eh
Sum of electronic and thermal Energies -2829.898121 Eh
Sum of electronic and thermal Enthalpies -2829.897177 Eh
Sum of electronic and thermal Free Energies -2830.019382 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0924 -6.4350 -4.1570 11.1435

Quadrupole moment

XX YY ZZ XY XZ YZ
-620.0509 -757.8312 -563.4467 -37.2667 -30.1211 19.8356

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