GENERAL INFO

Title: /Keggin/Nb/X=P/OPT_IR OPT_IR
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/110101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Segado, Mireia
Formula: Nb12O40P
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: -15 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: -4041.99185244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1156 -0.1395 0.2793 0.3329

Quadrupole moment

XX YY ZZ XY XZ YZ
-1202.1698 -1201.5789 -1199.4694 0.8481 -0.6096 -0.1055

JOB |

Energies

Energy Value Units
SCF Done: -4041.99185244 Eh
Zero-point correction 0.131241 Eh
Thermal correction to Energy 0.194227 Eh
Thermal correction to Enthalpy 0.195172 Eh
Thermal correction to Gibbs Free Energy 0.045244 Eh
Sum of electronic and zero-point Energies -4041.860611 Eh
Sum of electronic and thermal Energies -4041.797625 Eh
Sum of electronic and thermal Enthalpies -4041.796681 Eh
Sum of electronic and thermal Free Energies -4041.946608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1157 -0.1394 0.2793 0.3329

Quadrupole moment

XX YY ZZ XY XZ YZ
-1202.1689 -1201.5781 -1199.4685 0.8480 -0.6095 -0.1054

Report data Creative Commons License
This HTML file Creative Commons License