GENERAL INFO

Title: /Lindqvist/Ta/OPT_IR OPT_IR
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Segado, Mireia
Formula: O19Ta6
Calculation type: Geometry optimization Minimum
Method(s): RBP86
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: -1775.49203781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-106.5724 -375.2983 -245.1036 460.7410

Quadrupole moment

XX YY ZZ XY XZ YZ
-764.8695 -4134.5730 -2032.5474 -1040.7779 -679.5198 -2393.8003

JOB |

Energies

Energy Value Units
SCF Done: -1775.49203780 Eh
Zero-point correction 0.057574 Eh
Thermal correction to Energy 0.087634 Eh
Thermal correction to Enthalpy 0.088578 Eh
Thermal correction to Gibbs Free Energy -0.000059 Eh
Sum of electronic and zero-point Energies -1775.434464 Eh
Sum of electronic and thermal Energies -1775.404404 Eh
Sum of electronic and thermal Enthalpies -1775.403460 Eh
Sum of electronic and thermal Free Energies -1775.492096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-106.5724 -375.2983 -245.1037 460.7410

Quadrupole moment

XX YY ZZ XY XZ YZ
-764.8693 -4134.5728 -2032.5476 -1040.7780 -679.5198 -2393.8003

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