GENERAL INFO

Title: Compound3apostrophe
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/421
Program: Gaussian 09 EM64L-G09RevA.02
Author: Poblet, Josep M.
Formula: C 26 H 25 N 3 O 50 P 1 Re 1 Na 1 W 12
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -3 3

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent n,n-DiMethylAcetamide
Eps= 37.781000
Eps(inf)= 2.067844

JOB |

Energies

Energy Value Units
SCF Done: -6168.34694731 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 2.0116

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
141.5435 -218.0605 -109.0671 281.9230

Quadrupole moment

XX YY ZZ XY XZ YZ
-2269.2492 -4116.8306 -1740.1464 2054.5405 797.3603 -1454.8914

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Energies

Energy Value Units
SCF Done: -6168.34694731 Eh
Zero-point correction 0.638639 Eh
Thermal correction to Energy 0.743035 Eh
Thermal correction to Enthalpy 0.743980 Eh
Thermal correction to Gibbs Free Energy 0.490773 Eh
Sum of electronic and zero-point Energies -6167.708309 Eh
Sum of electronic and thermal Energies -6167.603912 Eh
Sum of electronic and thermal Enthalpies -6167.602968 Eh
Sum of electronic and thermal Free Energies -6167.856174 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 2.0116

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
139.0052 -216.6778 -110.2366 280.0425

Quadrupole moment

XX YY ZZ XY XZ YZ
-2222.1266 -4088.0705 -1748.5498 2015.1296 793.4709 -1464.1905

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