Program:	TURBOMOLE 6.6
Formula:	C 9 H 10 N 2
Calculation type:	Geometry optimization 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

LOEWDIN charges from total density

Electrostatic moments

Charge


-0.000000

Dipole moment

	NUC	GS		Excited state
	NUC	ELECT	TOTAL	ELECT	TOTAL
x	2.076731	-1.947505	0.129226	0.294085	0.423311
y	-0.094460	0.111083	0.016624	0.038121	0.054745
z	20.334346	-18.413193	1.921153	4.379850	6.301003
μ [Debye]			4.8938		16.0523

Quadrupole moment

	NUC	GS		Excited state
	NUC	ELECT	TOTAL	ELECT	TOTAL
xx	175.120056	-222.239278	-47.119222	1.210722	-45.908500
yy	168.850277	-215.861605	-47.011328	1.141470	-45.869858
zz	1720.161459	-1781.012183	-60.850724	5.918615	-54.932110
xy	43.859726	-40.895254	2.964471	-2.442602	0.521869
xz	104.084454	-105.021528	-0.937074	0.378742	-0.558332
yz	10.519612	-10.845750	-0.326137	0.190593	-0.135544


1/3 trace	-48.903489
Anisotropy	9.142378

Orbitals specifications

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

Final results


Total energy b-p	-458.0986201774	Eh (GS)
	-458.0362972939173	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	731.085	1.84E-10	1.99E-06	-7.99E-06	-6.60E-05	6.70E-05

eVcm-1nm

Bandwidth:

min X:

max X:

Dominant contributions

1 singlet a∆E (eV): 1.70Osc. strength : 1.84E-10

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