Program:	TURBOMOLE 6.6
Formula:	C 6 H 12 Fe 1 N 24
Calculation type:	Geometry optimization
Method(s):	DFT (b3-lyp, D3, gridsize:m3)

ATOM INFO

Atomic coordinates [Å] (optimized)

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO

Symmetry

Symmetry group of the molecule	s6
Symmetry operators:
Symmetry operators:	s6(z)

Charge	2
Multiplicity	1

JOB |

Population analysis

MULLIKEN charges from total density

Electrostatic moments

Charge


2.000000

Dipole moment

	NUC	ELEC	TOTAL
x	-0.000000	0.000000	0.000000
y	0.000000	-0.000000	0.000000
z	0.000000	-0.000000	-0.000000
μ [Debye]			0.0000

Quadrupole moment

	NUC	ELEC	TOTAL
xx	3261.465598	-3337.497760	-76.032162
yy	3261.465598	-3337.497760	-76.032162
zz	2548.855504	-2631.160428	-82.304924
xy	-0.000000	0.000000	0.000000
xz	-0.000000	-0.000000	-0.000000
yz	0.000000	0.000000	0.000000


1/3 trace	-78.123083
Anisotropy	6.272762

Orbitals specifications

Serial	1	2	3	4
Label	ag	eg	au	eu
Occupied orbitals	22	38	20	40
Secondary orbitals	155	312	154	306
Number of basis functions	177	350	174	346

Final results


Total energy b3-lyp	-2812.720064736	Eh
D3 Dispersion correction	-0.061183390