GENERAL INFO

Title: Ni_N-PCo3-Eoh-b3lyp-ls-pcmbb-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194727
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: H3Co3NiO70P2W18
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 11

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: -7781.50034644 Eh
Zero-point correction 0.294501 Eh
Thermal correction to Energy 0.403858 Eh
Thermal correction to Enthalpy 0.404802 Eh
Thermal correction to Gibbs Free Energy 0.159024 Eh
Sum of electronic and zero-point Energies -7781.205845 Eh
Sum of electronic and thermal Energies -7781.096489 Eh
Sum of electronic and thermal Enthalpies -7781.095545 Eh
Sum of electronic and thermal Free Energies -7781.341322 Eh

Spin

S^2

S**2 before annihilation = 30.4294

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1651 4.1833 -1.4785 5.4501

Quadrupole moment

XX YY ZZ XY XZ YZ
-2011.4912 -1383.4818 -1414.0186 -27.2465 -0.7788 5.5877

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