GENERAL INFO

Title: Ru_N-AlCo3-Evac-b3lyp-hs-pcmbb-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194656
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: H2Al2Co3O69RuW18
Calculation type: Single point TS
Method(s): UB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -14 14

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: -7433.01794453 Eh
Zero-point correction 0.270788 Eh
Thermal correction to Energy 0.380358 Eh
Thermal correction to Enthalpy 0.381302 Eh
Thermal correction to Gibbs Free Energy 0.134019 Eh
Sum of electronic and zero-point Energies -7432.747156 Eh
Sum of electronic and thermal Energies -7432.637587 Eh
Sum of electronic and thermal Enthalpies -7432.636643 Eh
Sum of electronic and thermal Free Energies -7432.883925 Eh

Spin

S^2

S**2 before annihilation = 48.7766

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1541 -0.0278 -0.0041 6.1542

Quadrupole moment

XX YY ZZ XY XZ YZ
-2524.2717 -1559.7028 -1597.2028 -18.0361 -0.0231 -0.0040

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