Mn-10-VAC

GENERAL INFO

Title:	Mn-10-VAC
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/193548
Program:	Gaussian 09 ES64L-G09RevE.01
Author:	Craig, Michael
Formula:	C 23 H 21 Mn 1 N 5
Calculation type:	Geometry optimization Minimum
Method(s):	UTPSSh

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity:

2 6

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:	-1266.72620934	Eh

Spin

S^2

S**2 before annihilation = 8.7532

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-0.2819	0.0006	-1.9101	1.9308

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-90.3219	-118.7246	-120.6945	0.0047	-6.5555	-0.0026

Report data

Creative Commons License

This HTML file

Creative Commons License