/models_type3/species_Y singlet_sv-p

GENERAL INFO

Title:	/models_type3/species_Y singlet_sv-p
Browse item:	https://tungsten.ch.uj.edu.pl:8080/browse/handle/100/238
Program:	Gaussian 09 ES64L-G09RevD.01
Author:	Mariusz, Radon
Formula:	C49H65FeN11O15S2
Calculation type:	Geometry optimization Minimum
Method(s):	RB3LYP - Grimme-D3(BJ)

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity:

-2 1

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:	-5694.83599546	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
90.7583	31.3773	15.5819	97.2851

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-1137.7127	-573.2203	-521.2988	-36.9884	-26.8662	-58.1246

Report data

Creative Commons License

This HTML file

Creative Commons License