Sample title

Title:	Sample title
Program:	Molcas 8.0 - service pack 1
Author:	Test author
Formula:	C 9 H 10 N 2
Calculation type:	Geometry optimization
Method:	DFT ( B3LYP )

Atomic coordinates [Å] (optimized)

21

N	-0.365514	-0.000549	-4.433353
C	0.306314	0.000032	0.960733
C	0.222740	1.211609	0.229209
C	0.050042	1.207022	-1.145563
C	0.221831	-1.211720	0.229606
C	0.049091	-1.207456	-1.145166
C	-0.043060	-0.000302	-1.859697
C	-0.220244	-0.000459	-3.277646
H	-0.012702	2.149674	-1.680478
H	0.293868	2.164436	0.738944
H	-0.014314	-2.150239	-1.679772
H	0.292573	-2.164433	0.739616
N	0.460199	0.000271	2.330394
C	0.629677	-1.255016	3.044149
H	0.712107	-1.050459	4.112614
H	-0.232137	-1.918498	2.896351
H	1.534441	-1.795303	2.728562
C	0.634482	1.255544	3.043044
H	-0.226545	1.920766	2.898243
H	0.720670	1.051244	4.111257
H	1.539122	1.793835	2.723825

Atom		x	y	z	basis set
Atom		x	y	z	TYPE	(primitive) / [contracted]

MOLECULAR INFO

Symmetry

Character Table for C1


Charge	0.000
Multiplicity	1

Integrals


Multipole Moment integrals up to order 2
Kinetic Energy integrals
Nuclear Attraction integrals (point charge)
One-Electron Hamiltonian integrals
Two-Electron Repulsion integrals

Bond distances

Atom1	Atom2	Distance
N1	C8	1.164801
C2	C3	1.417755
C2	C5	1.417754
C2	N13	1.378279
C3	C4	1.385584
C3	H10	1.082944
C4	C7	1.405805
C4	H9	1.085663
C5	C6	1.385588
C5	H12	1.082949
C6	C7	1.405799
C6	H11	1.085663
C7	C8	1.428976
N13	C18	1.453945
N13	C14	1.453930
C14	H17	1.100046
C14	H16	1.097623
C14	H15	1.090988
C18	H21	1.100014
C18	H19	1.097659
C18	H20	1.090984

JOB |

SCF

Orbital specifications

Electrostatic moments

Charge


0.000

Dipole moment [Debye]

	1

Quadrupole moment [Debye**Ang]

	1

Population analysis

Mulliken atomic charges

Final KS-DFT energy


Total KS-DFT energy (B3LYP)	-458.4634902668
Total spin, S	0.000
Total spin, S(S+1)	0.000

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