Ru-4-VAC

GENERAL INFO

Title:	Ru-4-VAC
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/193585
Program:	Gaussian 09 ES64L-G09RevE.01
Author:	Craig, Michael
Formula:	C 25 H 22 N 4 O 2 Ru 1
Calculation type:	Geometry optimization Minimum
Method(s):	UTPSSh

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity:

1 2

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:	-1429.33385188	Eh

Spin

S^2

S**2 before annihilation = 0.7586

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
2.4916	3.2129	0.2812	4.0755

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-109.9177	-184.4000	-145.9334	-8.6453	1.6032	-1.0883

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