GENERAL INFO

Title: /positionsp1p2p3 NB10_Rb_opt_freq_pos2_ra
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/9385
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: -2701.43239168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.6636 -0.0530 -14.6501 23.7268

Quadrupole moment

XX YY ZZ XY XZ YZ
-541.4278 -741.1582 -508.6247 1.3946 46.7168 0.6618

JOB |

Energies

Energy Value Units
SCF Done: -2701.43239168 Eh
Zero-point correction 0.097751 Eh
Thermal correction to Energy 0.143777 Eh
Thermal correction to Enthalpy 0.144721 Eh
Thermal correction to Gibbs Free Energy 0.024258 Eh
Sum of electronic and zero-point Energies -2701.334641 Eh
Sum of electronic and thermal Energies -2701.288615 Eh
Sum of electronic and thermal Enthalpies -2701.287671 Eh
Sum of electronic and thermal Free Energies -2701.408134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.6636 -0.0530 -14.6501 23.7268

Quadrupole moment

XX YY ZZ XY XZ YZ
-541.4278 -741.1583 -508.6248 1.3946 46.7168 0.6618

Report data Creative Commons License
This HTML file Creative Commons License