GENERAL INFO

Title: /positionsp1p2p3 NB10_K_opt_freq_pos1_ra
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/9387
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: -2705.65132229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5768 -5.4080 -15.7017 17.8619

Quadrupole moment

XX YY ZZ XY XZ YZ
-603.1441 -725.7855 -484.1095 10.5398 12.1758 24.6250

JOB |

Energies

Energy Value Units
SCF Done: -2705.65132226 Eh
Zero-point correction 0.098280 Eh
Thermal correction to Energy 0.144009 Eh
Thermal correction to Enthalpy 0.144953 Eh
Thermal correction to Gibbs Free Energy 0.026453 Eh
Sum of electronic and zero-point Energies -2705.553042 Eh
Sum of electronic and thermal Energies -2705.507314 Eh
Sum of electronic and thermal Enthalpies -2705.506369 Eh
Sum of electronic and thermal Free Energies -2705.624869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5769 -5.4080 -15.7018 17.8619

Quadrupole moment

XX YY ZZ XY XZ YZ
-603.1436 -725.7850 -484.1091 10.5398 12.1759 24.6250

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