GENERAL INFO

Title: SiW11Pt-TS-IRC
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195391
Program: Gaussian 09 ES64L-G09RevD.01
Author: Lang, Zhongling
Formula: H7O40PtSiW11
Calculation type: Single point Structure
Method(s):

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -3 3

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: -4168.93745196 Eh

Spin

S^2

S**2 before annihilation = 2.0060

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7217 3.0109 14.8076 15.3538

Quadrupole moment

XX YY ZZ XY XZ YZ
-680.9766 -705.1377 -631.3294 5.4052 10.7731 26.6308

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