WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry	C14H16N3(1+)
Symmetry	C1
Basis	6-311+G(2d,p)
RB3LYP Energy	-707.299256783 Hartree
ZPE	0.271827 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-707.011418 Hartree
Enthalpy	-707.010474 Hartree
Free Energy	-707.073213 Hartree
Cv	60.595 cal/mol-K
Entropy	132.046 cal/mol-K
Dipole Moment	9.4725 Debye
Server	batch (569649)
CPU time	166353.4 sec

Step	Energy
0	-707.292161878
1	-707.294856191
2	-707.295540216
3	-707.296044031
4	-707.296405991
5	-707.296907792
6	-707.297366547
7	-707.298302854
8	-707.298866330
9	-707.299051613
10	-707.299092950
11	-707.299121629
12	-707.299149466
13	-707.299152234
14	-707.299174264
15	-707.299202297
16	-707.299217851
17	-707.299244594
18	-707.299248462
19	-707.299251667
20	-707.299254232
21	-707.299255833
22	-707.299256342
23	-707.299256536
24	-707.299256682
25	-707.299256783
26	-707.299256783
27	-707.299256783
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	1.21745	0.04060976077
b	0.17950	0.00598747551
c	0.16729	0.00558019375

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	16.9183	0.0441
2	A	33.6817	0.0724
3	A	45.0280	1.0854
4	A	82.6078	1.4732
5	A	85.1373	0.9746
6	A	93.1400	7.0140
7	A	109.1249	4.3131
8	A	155.0967	1.5601
9	A	186.1083	0.3184
10	A	222.8004	0.8051
11	A	239.0872	0.6292
12	A	248.2143	6.2331
13	A	296.2265	0.2712
14	A	363.7549	5.3982
15	A	379.2161	11.7581
16	A	405.0991	0.9149
17	A	417.4580	0.0292
18	A	452.1897	11.5824
19	A	485.6344	24.1788
20	A	521.3626	27.3490
21	A	528.2700	25.1559
22	A	544.0193	10.6385
23	A	552.4808	2.6048
24	A	616.8300	38.1790
25	A	628.8967	0.7208
26	A	660.0772	8.4104
27	A	696.1389	61.6661
28	A	730.6213	16.1338
29	A	743.2714	33.3615
30	A	787.8586	61.1104
31	A	831.1611	13.4907
32	A	849.5649	72.2303
33	A	851.2795	0.0758
34	A	888.0933	31.8082
35	A	948.5521	91.3965
36	A	954.7265	13.3159
37	A	960.5560	56.5511
38	A	976.5124	36.3405
39	A	995.2154	0.0036
40	A	997.6504	17.7791
41	A	1017.0726	0.0302
42	A	1018.0804	6.1825
43	A	1027.4746	4.5262
44	A	1037.4178	13.6573
45	A	1075.0054	43.6179
46	A	1078.8622	39.2415
47	A	1100.2577	9.6845
48	A	1116.4052	12.1880
49	A	1121.2314	7.5086
50	A	1134.0823	0.2766
51	A	1143.5231	17.2506
52	A	1171.8729	115.8553
53	A	1180.7239	2.5080
54	A	1189.9372	29.2868
55	A	1217.6315	34.2131
56	A	1225.7549	93.5964
57	A	1262.2432	102.7652
58	A	1308.2712	3.5362
59	A	1337.3694	29.1450
60	A	1349.4787	5.3096
61	A	1378.6176	49.2001
62	A	1391.1859	255.6138
63	A	1429.4582	85.3428
64	A	1453.4906	0.6908
65	A	1475.5867	232.6975
66	A	1484.9210	9.0258
67	A	1485.6145	13.5443
68	A	1490.8238	19.8761
69	A	1495.5005	39.1012
70	A	1501.7088	4.5809
71	A	1512.0980	2.6865
72	A	1527.4074	111.4180
73	A	1549.6931	35.7169
74	A	1582.2829	182.6589
75	A	1605.2296	404.2118
76	A	1620.8588	1.9132
77	A	1634.5902	13.3867
78	A	2737.5339	83.6082
79	A	3007.6886	108.2420
80	A	3015.4269	61.6496
81	A	3065.9077	33.2451
82	A	3068.6636	34.7674
83	A	3146.0458	2.5151
84	A	3156.7647	25.3017
85	A	3173.3129	0.5579
86	A	3182.4738	6.7940
87	A	3188.8106	16.4658
88	A	3197.8661	19.7220
89	A	3200.1455	5.8891
90	A	3207.0157	4.4617
91	A	3215.1247	2.5004
92	A	3219.2580	3.5595
93	A	3224.9965	11.1918
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

The chemist is a guest at the physicist's table and frequently dines well. -- Richard Bersohn