GENERAL INFO

Title: /Ta6 Refreq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Serapian, Stefano
Formula: 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: -8 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: -1772.70264434 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-106.5725 -375.2954 -245.1194 460.7471

Quadrupole moment

XX YY ZZ XY XZ YZ
-773.9870 -4143.5424 -2041.8429 -1040.6610 -679.4993 -2393.9611

JOB |

Energies

Energy Value Units
SCF Done: -1772.70264434 Eh
Zero-point correction 0.060772 Eh
Thermal correction to Energy 0.089588 Eh
Thermal correction to Enthalpy 0.090532 Eh
Thermal correction to Gibbs Free Energy 0.004738 Eh
Sum of electronic and zero-point Energies -1772.641872 Eh
Sum of electronic and thermal Energies -1772.613056 Eh
Sum of electronic and thermal Enthalpies -1772.612112 Eh
Sum of electronic and thermal Free Energies -1772.697906 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-106.5725 -375.2954 -245.1194 460.7471

Quadrupole moment

XX YY ZZ XY XZ YZ
-773.9105 -4143.5480 -2041.8091 -1040.8263 -679.4234 -2393.9507

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