GENERAL INFO

Title: /Wells_Dawson/W/X=P/OPT_IR OPT_IR
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Segado, Mireia
Formula: O62P2W18
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: -6 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: -6564.89358196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1201 -0.0001 0.0001 0.1201

Quadrupole moment

XX YY ZZ XY XZ YZ
-1112.3175 -1111.9390 -1301.2527 0.0002 -0.0004 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -6564.89358195 Eh
Zero-point correction 0.221722 Eh
Thermal correction to Energy 0.317462 Eh
Thermal correction to Enthalpy 0.318407 Eh
Thermal correction to Gibbs Free Energy 0.101708 Eh
Sum of electronic and zero-point Energies -6564.671860 Eh
Sum of electronic and thermal Energies -6564.576120 Eh
Sum of electronic and thermal Enthalpies -6564.575175 Eh
Sum of electronic and thermal Free Energies -6564.791874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1202 -0.0001 0.0001 0.1202

Quadrupole moment

XX YY ZZ XY XZ YZ
-1112.3175 -1111.9391 -1301.2523 0.0002 -0.0004 0.0003

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