IRC-reverse-TS-H6PtW6O24(4e_4H)

GENERAL INFO

Title:	IRC-reverse-TS-H6PtW6O24(4e_4H)
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/194089
Program:	Gaussian 09 ES64L-G09RevD.01
Author:	Lang, Zhongling
Formula:	H10O24PtW6
Calculation type:	Single point Structure
Method(s):

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

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:	-2337.84207751	Eh

Spin

S^2

S**2 before annihilation = 2.0041

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
1.9274	9.1498	3.1767	9.8754

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-431.8525	-407.9864	-369.4791	18.4255	-0.6785	-72.1564

Report data

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