GENERAL INFO

Title: /positionsp1p2p3 NB10_K_opt_freq_pos2_ra
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/9376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Segado, Mireia
Formula: Nb 10 O 28 K 1
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: -5 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: -2705.65552348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-26.9985 -0.1000 -7.6030 28.0488

Quadrupole moment

XX YY ZZ XY XZ YZ
-467.1542 -739.6516 -544.2751 1.9770 31.4037 0.5113

JOB |

Energies

Energy Value Units
SCF Done: -2705.65552348 Eh
Zero-point correction 0.097583 Eh
Thermal correction to Energy 0.143739 Eh
Thermal correction to Enthalpy 0.144683 Eh
Thermal correction to Gibbs Free Energy 0.024357 Eh
Sum of electronic and zero-point Energies -2705.557940 Eh
Sum of electronic and thermal Energies -2705.511785 Eh
Sum of electronic and thermal Enthalpies -2705.510841 Eh
Sum of electronic and thermal Free Energies -2705.631167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-26.9985 -0.1000 -7.6030 28.0488

Quadrupole moment

XX YY ZZ XY XZ YZ
-467.1542 -739.6516 -544.2751 1.9770 31.4037 0.5113

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