GENERAL INFO

Title: /positionsp1p2p3 NB10_Cs_opt_freq_pos2_ra
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/9380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Segado, Mireia
Formula: Cs 1 Nb 10 O 28
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: -2697.49165806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.6290 -0.0621 -16.0667 24.6004

Quadrupole moment

XX YY ZZ XY XZ YZ
-549.6163 -747.3952 -506.3530 1.4120 50.3949 0.7212

JOB |

Energies

Energy Value Units
SCF Done: -2697.49165806 Eh
Zero-point correction 0.097743 Eh
Thermal correction to Energy 0.143810 Eh
Thermal correction to Enthalpy 0.144754 Eh
Thermal correction to Gibbs Free Energy 0.023544 Eh
Sum of electronic and zero-point Energies -2697.393915 Eh
Sum of electronic and thermal Energies -2697.347848 Eh
Sum of electronic and thermal Enthalpies -2697.346904 Eh
Sum of electronic and thermal Free Energies -2697.468114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.6290 -0.0621 -16.0667 24.6004

Quadrupole moment

XX YY ZZ XY XZ YZ
-549.6163 -747.3952 -506.3530 1.4120 50.3949 0.7212

Report data Creative Commons License
This HTML file Creative Commons License