GENERAL INFO

Title: /Cs8_Nb6 Refreq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Serapian, Stefano
Formula: Cs 8 Nb 6 O 19
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: 0 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: -1933.24140606 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0543 0.0540 -0.0545 0.0940

Quadrupole moment

XX YY ZZ XY XZ YZ
-302.0444 -302.0458 -302.0409 -0.0114 0.0134 -0.0125

JOB |

Energies

Energy Value Units
SCF Done: -1933.24140606 Eh
Zero-point correction 0.066335 Eh
Thermal correction to Energy 0.113668 Eh
Thermal correction to Enthalpy 0.114612 Eh
Thermal correction to Gibbs Free Energy -0.026146 Eh
Sum of electronic and zero-point Energies -1933.175071 Eh
Sum of electronic and thermal Energies -1933.127738 Eh
Sum of electronic and thermal Enthalpies -1933.126794 Eh
Sum of electronic and thermal Free Energies -1933.267552 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0002 0.0001 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-302.1071 -302.1072 -302.1069 -0.0006 0.0012 -0.0011

Report data Creative Commons License
This HTML file Creative Commons License