GENERAL INFO

Title: /Lindqvist/Nb/OPT_IR OPT_IR
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/110119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Segado, Mireia
Formula: Nb6O19
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: -1775.03271963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-106.5713 -375.2989 -245.1001 460.7393

Quadrupole moment

XX YY ZZ XY XZ YZ
-760.4821 -4130.1686 -2028.1276 -1040.7944 -679.5417 -2393.7604

JOB |

Energies

Energy Value Units
SCF Done: -1775.03271965 Eh
Zero-point correction 0.057304 Eh
Thermal correction to Energy 0.087282 Eh
Thermal correction to Enthalpy 0.088226 Eh
Thermal correction to Gibbs Free Energy 0.001576 Eh
Sum of electronic and zero-point Energies -1774.975415 Eh
Sum of electronic and thermal Energies -1774.945438 Eh
Sum of electronic and thermal Enthalpies -1774.944494 Eh
Sum of electronic and thermal Free Energies -1775.031143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-106.5713 -375.2989 -245.1001 460.7393

Quadrupole moment

XX YY ZZ XY XZ YZ
-760.4820 -4130.1687 -2028.1275 -1040.7944 -679.5416 -2393.7603

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