GENERAL INFO

Title: AlCo4-Eoh-b3lyp-ls-pcmbb-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194694
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: H3Al2Co4O70W18
Calculation type: Single point Structure
Method(s): UB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -14 10

Full point group
Full point group C1 NOp 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: -7560.08706499 Eh
Zero-point correction 0.287701 Eh
Thermal correction to Energy 0.397426 Eh
Thermal correction to Enthalpy 0.398370 Eh
Thermal correction to Gibbs Free Energy 0.153035 Eh
Sum of electronic and zero-point Energies -7559.799364 Eh
Sum of electronic and thermal Energies -7559.689639 Eh
Sum of electronic and thermal Enthalpies -7559.688695 Eh
Sum of electronic and thermal Free Energies -7559.934029 Eh

Spin

S^2

S**2 before annihilation = 24.9619

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8520 7.8688 -1.1365 8.4465

Quadrupole moment

XX YY ZZ XY XZ YZ
-2442.6583 -1583.5944 -1581.6933 -24.5049 -1.4503 5.3785

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