Cu-15-OOH

GENERAL INFO

Title:	Cu-15-OOH
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/193514
Program:	Gaussian 09 ES64L-G09RevE.01
Author:	Craig, Michael
Formula:	C 19 H 16 Cu 1 N 5 O 4
Calculation type:	Geometry optimization Minimum
Method(s):	UTPSSh

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity:

0 1

Full point group


Full point group	C1	NOp	1

Polarizable Continuum Model (PCM)


Model:	PCM (using non-symmetric T matrix)
Atomic radii	SMD-Coulomb.
Solvent	Water
	Eps= 78.355300
	Eps(inf)= 1.777849

JOB |

Energies

Energy	Value	Units
SCF Done:	-1504.48770743	Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
7.2343	-0.8062	1.0990	7.3616

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-155.8223	-137.3798	-171.0832	4.7258	-27.7968	0.3632

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