Program:	TURBOMOLE 6.6
Formula:	C 9 H 10 N 2
Calculation type:	Geometry optimization Minimum Excited state (1a)
Method(s):	TDDFT (b-p, ri-j, gridsize:5, RPA)

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	c1
Symmetry operators:
Symmetry operators:	c1(z)

Charge	-0
Multiplicity	1

JOB |

Population analysis

MULLIKEN charges from total density

Electrostatic moments

Charge


-0.000000

Dipole moment

	NUC	GS		Excited state
	NUC	ELECT	TOTAL	ELECT	TOTAL
x	2.080078	-1.951087	0.128991	0.294038	0.423029
y	-0.096033	0.112813	0.016779	0.038078	0.054857
z	20.334291	-18.413269	1.921022	4.379839	6.300860
μ [Debye]			4.8935		16.0518

Quadrupole moment

	NUC	GS		Excited state
	NUC	ELECT	TOTAL	ELECT	TOTAL
xx	175.093292	-222.212174	-47.118882	1.209937	-45.908945
yy	168.868811	-215.880189	-47.011378	1.142285	-45.869093
zz	1720.170009	-1781.019240	-60.849231	5.918581	-54.930650
xy	43.861853	-40.897437	2.964416	-2.442657	0.521759
xz	104.020609	-104.955167	-0.934559	0.379067	-0.555491
yz	10.565269	-10.892736	-0.327468	0.189903	-0.137564


1/3 trace	-48.902896
Anisotropy	9.140649

Orbitals specifications

Serial	1
Label	a
Occupied orbitals	39
Secondary orbitals	135
Number of basis functions	174

Final results


Total energy b-p	-458.0986201580	Eh (GS)
	-458.0362974527314	Eh (1a)

TDHF / TDDFT

Root	Spin	Total energy (au)	∆E (eV)	∆E (cm-1)	nm	osc. strength	Transition dipole moment
Root	Spin	Total energy (au)	∆E (eV)	∆E (cm-1)	nm	osc. strength	x	y	z	Total
GS	singlet	-458.098620	0.00	0	0.0000
1a	singlet	-458.036297	1.70	13678	731.087	1.55E-11	1.00E-05	-7.99E-06	-1.39E-05	1.90E-05

eVcm-1nm

Bandwidth:

min X:

max X:

Dominant contributions

1 singlet a∆E (eV): 1.70Osc. strength : 1.55E-11

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
39a	-4.40	40a	-2.70	100.0

IR spectrum

Selected frequency :