GENERAL INFO

Title: Ni_N-PCo3-Eo-b3lyp-ls-pcmbb-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194730
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: H2Co3NiO70P2W18
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: -10 10

Full point group
Full point group CS NOp 2

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: -7780.82323235 Eh
Zero-point correction 0.282883 Eh
Thermal correction to Energy 0.391741 Eh
Thermal correction to Enthalpy 0.392685 Eh
Thermal correction to Gibbs Free Energy 0.147840 Eh
Sum of electronic and zero-point Energies -7780.540349 Eh
Sum of electronic and thermal Energies -7780.431491 Eh
Sum of electronic and thermal Enthalpies -7780.430547 Eh
Sum of electronic and thermal Free Energies -7780.675392 Eh

Spin

S^2

S**2 before annihilation = 26.0117

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7765 -3.5150 0.0000 6.7618

Quadrupole moment

XX YY ZZ XY XZ YZ
-1386.0283 -2001.7800 -1412.5473 -24.6180 0.0000 0.0000

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