Program:	TURBOMOLE 6.4
Formula:	C 30 H 24 N 6 Ru 1
Calculation type:	Single point
Method(s):	U-DFT (pbe0, D3, ri-j, gridsize:m3)

ATOM INFO

Atomic coordinates [Å]

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

MOLECULAR INFO

Symmetry

Symmetry group of the molecule	c2
Symmetry operators:
Symmetry operators:	c2(z)

Charge	2
Multiplicity	3

JOB |

Population analysis

MULLIKEN charges from total density

Unpaired electrons from D(alpha)-D(beta)

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	-0.092014	-1.621935	-1.713949
μ [Debye]			4.3565

Quadrupole moment

	NUC	ELEC	TOTAL
xx	4821.911153	-4921.462610	-99.551457
yy	3172.939836	-3287.051517	-114.111681
zz	4835.856844	-4927.388429	-91.531585
xy	7.941344	-11.820841	-3.879496
xz	0.000000	0.000000	0.000000
yz	0.000000	0.000000	0.000000


1/3 trace	-101.731574
Anisotropy	20.934209

Orbitals specifications

Serial	1	2
Label	a	b
Occupied orbitals alpha	67	64
Occupied orbitals beta	66	63
Secondary orbitals alpha	262	262
Secondary orbitals beta	263	263
Number of basis functions	329	326

Final results


Total energy pbe0	-1577.943351207	Eh
D3 Dispersion correction	-0.055658060
Multiplicity (from alpha-beta)	3
<S^2>	2.010	(expected value: 2.000)