GENERAL INFO

Title: /Decametalates/V/OPT_IR OPT_IR
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/110085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Segado, Mireia
Formula: O28V10
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: -11551.8308677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0128 0.0398 0.0072 0.0425

Quadrupole moment

XX YY ZZ XY XZ YZ
-494.4130 -591.3365 -458.8489 0.6442 -13.4322 0.1823

JOB |

Energies

Energy Value Units
SCF Done: -11551.8308677 Eh
Zero-point correction 0.099377 Eh
Thermal correction to Energy 0.141816 Eh
Thermal correction to Enthalpy 0.142761 Eh
Thermal correction to Gibbs Free Energy 0.032915 Eh
Sum of electronic and zero-point Energies -11551.731490 Eh
Sum of electronic and thermal Energies -11551.689051 Eh
Sum of electronic and thermal Enthalpies -11551.688107 Eh
Sum of electronic and thermal Free Energies -11551.797952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0128 0.0399 0.0072 0.0425

Quadrupole moment

XX YY ZZ XY XZ YZ
-494.4130 -591.3366 -458.8489 0.6442 -13.4323 0.1823

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