Fe_N-AlCo3-EoV-b3lyp-hs-pcm_mul13b

GENERAL INFO

Title:	Fe_N-AlCo3-EoV-b3lyp-hs-pcm_mul13b
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/194708
Program:	Gaussian 09 ES64L-G09RevE.01
Author:	Craig, Michael
Formula:	H2Al2Co3FeO70W18
Calculation type:	Geometry optimization Minimum
Method(s):	UB3LYP

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity:

-13 13

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:	-7537.67364069	Eh

Spin

S^2

S**2 before annihilation = 42.1740

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
2.6587	6.1423	-0.7588	6.7359

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-2322.8705	-1535.5794	-1536.3335	24.0307	0.1636	0.0392

Report data

Creative Commons License

This HTML file

Creative Commons License