WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C7H11N
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-328.02649961 Hartree
ZPE	0.165471 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-327.852558 Hartree
Enthalpy	-327.851614 Hartree
Free Energy	-327.893319 Hartree
Cv	32.042 cal/mol-K
Entropy	87.776 cal/mol-K
Dipole Moment	2.4994 Debye
Server	localhost (300)
CPU time	768.8 sec

Step	Energy
0	-327.982225070
1	-328.014285902
2	-328.023489963
3	-328.023480063
4	-328.026033290
5	-328.026343289
6	-328.026414844
7	-328.026472310
8	-328.026491492
9	-328.026499076
10	-328.026499432
11	-328.026499550
12	-328.026499590
13	-328.026499610
14	-328.026499610
15	-328.026499610
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	3.82984	0.12774971144
b	1.54794	0.05163372055
c	1.46141	0.04874739044

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	99.2268	3.9757
2	A	173.0484	0.0557
3	A	211.4537	1.0411
4	A	233.9198	0.0080
5	A	255.5186	0.7664
6	A	290.0783	1.1090
7	A	310.6738	6.8059
8	A	325.4345	1.3873
9	A	428.1405	5.7484
10	A	556.5568	7.0706
11	A	587.0616	4.4136
12	A	591.8693	0.4891
13	A	694.7231	14.7603
14	A	768.9571	37.6774
15	A	860.8669	1.5440
16	A	893.4818	0.0839
17	A	898.3825	0.5808
18	A	920.3241	7.5988
19	A	966.6935	0.8431
20	A	967.5933	7.3433
21	A	1031.8791	0.1503
22	A	1075.2677	1.9670
23	A	1122.2992	1.6498
24	A	1136.3884	2.3722
25	A	1170.3096	2.6269
26	A	1206.5203	6.3330
27	A	1245.7494	1.1602
28	A	1286.0625	13.2824
29	A	1348.4245	3.0201
30	A	1413.2285	1.2400
31	A	1429.0634	10.0030
32	A	1443.1387	6.1475
33	A	1476.9101	4.4474
34	A	1513.0166	2.6834
35	A	1515.3348	0.8505
36	A	1517.9212	6.8833
37	A	1528.5290	3.1436
38	A	1533.0621	15.2648
39	A	1537.0043	4.7391
40	A	1676.3254	2.1483
41	A	3045.2413	29.3670
42	A	3048.0848	85.0091
43	A	3049.1027	5.0094
44	A	3106.1415	25.6300
45	A	3112.9189	16.0866
46	A	3114.8339	35.5055
47	A	3130.6212	7.6219
48	A	3133.6591	33.1337
49	A	3184.8491	3.2470
50	A	3220.8503	3.7498
51	A	3246.5472	14.8645
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

NEVER TEACH A PIG TO SING. IT WASTES YOUR TIME AND ANNOYS THE PIG. -- SEEN ON A GREETING CARD