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	-707.339220986 Hartree
ZPE	0.274812 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-707.048779 Hartree
Enthalpy	-707.047835 Hartree
Free Energy	-707.109109 Hartree
Cv	59.769 cal/mol-K
Entropy	128.962 cal/mol-K
Dipole Moment	9.0449 Debye
Server	batch (569648)
CPU time	100157.2 sec

Step	Energy
0	-707.338946800
1	-707.339137313
2	-707.339194273
3	-707.339215974
4	-707.339220680
5	-707.339222167
6	-707.339222206
7	-707.339222088
8	-707.339221734
9	-707.339220958
10	-707.339220986
11	-707.339220986
12	-707.339220986
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	0.89089	0.02971689168
b	0.24870	0.00829573905
c	0.21982	0.00733240594

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	17.7034	0.1060
2	A	42.9199	0.4641
3	A	51.8981	0.7042
4	A	85.6051	0.7509
5	A	93.9042	2.1122
6	A	116.7339	2.5963
7	A	137.3786	0.7912
8	A	152.6151	3.0787
9	A	169.0022	7.6097
10	A	222.8726	4.3132
11	A	263.1930	1.7176
12	A	297.0803	0.5137
13	A	330.3321	3.9057
14	A	346.8039	5.9278
15	A	383.8741	9.5504
16	A	417.3988	1.4728
17	A	418.3005	7.0135
18	A	474.8335	7.4088
19	A	497.5298	3.1116
20	A	511.0611	12.4624
21	A	530.8365	12.6705
22	A	552.1388	7.6686
23	A	584.0184	34.4929
24	A	628.7250	0.9886
25	A	639.1690	4.8094
26	A	696.8399	58.2504
27	A	715.4913	27.2275
28	A	742.1999	58.2683
29	A	761.3386	67.4468
30	A	787.2707	64.9957
31	A	835.3339	16.5933
32	A	851.6119	0.1364
33	A	858.9386	1.9336
34	A	907.1562	12.3242
35	A	953.6782	3.5877
36	A	973.7181	24.5042
37	A	976.4208	5.9851
38	A	995.3935	0.1089
39	A	1001.8691	24.6708
40	A	1007.5178	3.3286
41	A	1016.9867	0.1823
42	A	1018.3736	4.4053
43	A	1028.6425	3.5989
44	A	1037.8971	15.4806
45	A	1043.3319	6.5479
46	A	1065.4619	46.5292
47	A	1099.9882	8.5433
48	A	1103.9327	8.5039
49	A	1161.8034	0.4595
50	A	1164.9775	93.5711
51	A	1181.4823	1.3281
52	A	1182.4910	5.0115
53	A	1202.6063	24.7025
54	A	1205.6412	9.8798
55	A	1210.4753	22.4852
56	A	1237.4197	42.2969
57	A	1245.9302	36.1986
58	A	1333.8467	10.7409
59	A	1336.3252	21.4595
60	A	1349.4952	5.5377
61	A	1361.5670	92.7056
62	A	1420.4905	42.7097
63	A	1445.4146	41.5154
64	A	1450.9617	6.3100
65	A	1468.8851	83.1852
66	A	1483.9925	65.7202
67	A	1486.1023	5.5331
68	A	1490.4562	10.4153
69	A	1500.4359	23.4607
70	A	1510.5986	23.4007
71	A	1512.0434	7.6102
72	A	1549.9889	59.8721
73	A	1572.0528	364.0680
74	A	1620.6119	1.0982
75	A	1626.4827	186.2993
76	A	1634.8488	19.3424
77	A	1688.4386	114.2372
78	A	3021.1321	5.6130
79	A	3061.0414	8.1873
80	A	3065.0297	15.9353
81	A	3128.8526	7.0639
82	A	3139.7182	4.3504
83	A	3172.4304	3.1663
84	A	3172.9502	0.5134
85	A	3181.9733	7.1367
86	A	3186.6303	6.5199
87	A	3188.5566	11.7450
88	A	3188.5753	8.4672
89	A	3193.0975	0.8799
90	A	3197.4615	19.5462
91	A	3206.4288	5.4321
92	A	3207.1791	5.4381
93	A	3236.4068	0.0605
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

IF AT FIRST YOU DON'T SUCCEED, TRY, TRY AGAIN. THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS