GENERAL INFO

Title: /Cs1_Ta6 Refreq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Serapian, Stefano
Formula: Cs 1 O 19 Ta 6
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: -7 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: -1792.83068817 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.2410 -12.7383 -12.5278 21.6576

Quadrupole moment

XX YY ZZ XY XZ YZ
-461.0352 -454.6798 -457.6305 -34.6867 -33.2632 36.4416

JOB |

Energies

Energy Value Units
SCF Done: -1792.83068817 Eh
Zero-point correction 0.062568 Eh
Thermal correction to Energy 0.093097 Eh
Thermal correction to Enthalpy 0.094042 Eh
Thermal correction to Gibbs Free Energy 0.002890 Eh
Sum of electronic and zero-point Energies -1792.768120 Eh
Sum of electronic and thermal Energies -1792.737591 Eh
Sum of electronic and thermal Enthalpies -1792.736646 Eh
Sum of electronic and thermal Free Energies -1792.827798 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.2252 -12.7605 -12.5041 21.6480

Quadrupole moment

XX YY ZZ XY XZ YZ
-461.0012 -454.6175 -457.7091 -34.7265 -33.2560 36.4389

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