GENERAL INFO

Title: /positionsp1p2p3 NB10_Rb_opt_freq_pos3_ra
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/9388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Segado, Mireia
Formula: Nb 10 O 28 Rb 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: -2701.42999438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.7737 -21.7277 -2.9599 24.4320

Quadrupole moment

XX YY ZZ XY XZ YZ
-590.2461 -616.6258 -559.2456 60.7017 -9.0010 16.8151

JOB |

Energies

Energy Value Units
SCF Done: -2701.42999437 Eh
Zero-point correction 0.097856 Eh
Thermal correction to Energy 0.143880 Eh
Thermal correction to Enthalpy 0.144825 Eh
Thermal correction to Gibbs Free Energy 0.024039 Eh
Sum of electronic and zero-point Energies -2701.332138 Eh
Sum of electronic and thermal Energies -2701.286114 Eh
Sum of electronic and thermal Enthalpies -2701.285170 Eh
Sum of electronic and thermal Free Energies -2701.405955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.7737 -21.7277 -2.9599 24.4320

Quadrupole moment

XX YY ZZ XY XZ YZ
-590.2461 -616.6257 -559.2456 60.7017 -9.0010 16.8151

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