GENERAL INFO

Title: /Lindqvist/W/OPT_IR OPT_IR
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/110125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Segado, Mireia
Formula: O19W6
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: -2 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: -1835.13673192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-26.6434 -93.8250 -61.2742 115.1848

Quadrupole moment

XX YY ZZ XY XZ YZ
-379.3912 -1221.8843 -696.2386 -260.2052 -170.0229 -598.4540

JOB |

Energies

Energy Value Units
SCF Done: -1835.13673192 Eh
Zero-point correction 0.065344 Eh
Thermal correction to Energy 0.093193 Eh
Thermal correction to Enthalpy 0.094137 Eh
Thermal correction to Gibbs Free Energy 0.009918 Eh
Sum of electronic and zero-point Energies -1835.071387 Eh
Sum of electronic and thermal Energies -1835.043539 Eh
Sum of electronic and thermal Enthalpies -1835.042595 Eh
Sum of electronic and thermal Free Energies -1835.126814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-26.6434 -93.8250 -61.2742 115.1848

Quadrupole moment

XX YY ZZ XY XZ YZ
-379.3914 -1221.8843 -696.2385 -260.2049 -170.0228 -598.4540

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