WebMO Job Summary

Quantity	Value
Route	#N M062X/cc-pVTZ OPT FREQ Geom=Connectivity
Stoichiometry	C12H17NO
Symmetry	C1
Basis	CC-pVTZ
RM062X Energy	-597.458844261 Hartree
ZPE	0.269956 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-597.174114 Hartree
Enthalpy	-597.173170 Hartree
Free Energy	-597.231961 Hartree
Cv	54.139 cal/mol-K
Entropy	123.738 cal/mol-K
Dipole Moment	3.7861 Debye
Server	chem344 (2213804)
CPU time	233286.3 sec

Step	Energy
0	-597.457059484
1	-597.458600919
2	-597.458289680
3	-597.458774877
4	-597.458871697
5	-597.458818166
6	-597.458841528
7	-597.458836599
8	-597.458856033
9	-597.458818781
10	-597.458839677
11	-597.458829504
12	-597.458829840
13	-597.458831675
14	-597.458838973
15	-597.458846681
16	-597.458840444
17	-597.458841953
18	-597.458843626
19	-597.458844774
20	-597.458844261
21	-597.458844261
22	-597.458844261
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	1.12968	0.03768206871
b	0.40507	0.01351168080
c	0.39862	0.01329653196

Atom	Symbol	Charge
1	C	-0.372293
2	C	0.094702
3	C	-0.127171
4	C	-0.077150
5	C	-0.131913
6	C	0.047736
7	C	-0.165687
8	H	0.141058
9	C	0.140272
10	N	-0.068399
11	C	-0.208344
12	C	-0.330685
13	H	0.104447
14	H	0.148015
15	H	0.110133
16	H	0.157889
17	H	0.130356
18	C	-0.268150
19	C	-0.317891
20	H	0.116315
21	H	0.124201
22	H	0.126922
23	H	0.174720
24	H	0.143753
25	O	-0.384237
26	H	0.130521
27	H	0.101019
28	H	0.104875
29	H	0.132801
30	H	0.105383
31	H	0.116803

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	29.7406	0.7861
2	A	46.3419	0.0487
3	A	59.5959	0.7348
4	A	73.2215	0.7373
5	A	80.8383	1.2503
6	A	105.3088	1.9585
7	A	132.4897	0.5137
8	A	189.4812	1.1804
9	A	212.6430	0.4343
10	A	216.9850	1.5902
11	A	246.4115	1.2467
12	A	296.1663	0.2313
13	A	315.3180	0.9587
14	A	345.8712	2.7999
15	A	368.8889	4.3982
16	A	395.6045	10.7650
17	A	440.9811	3.7022
18	A	473.8699	1.5573
19	A	523.2822	5.1610
20	A	534.2012	0.6668
21	A	598.9399	1.8803
22	A	649.5842	12.6945
23	A	709.7006	1.9991
24	A	728.9382	8.8471
25	A	769.3433	30.5254
26	A	797.1225	10.7404
27	A	800.3180	2.1389
28	A	833.9611	17.6424
29	A	858.0485	15.9122
30	A	930.0874	3.3384
31	A	937.3626	0.6944
32	A	957.6360	2.1680
33	A	965.2153	5.1469
34	A	1013.2694	1.1537
35	A	1020.0520	0.4412
36	A	1025.9630	1.1715
37	A	1043.1613	0.7486
38	A	1071.1860	6.7740
39	A	1101.3527	19.4545
40	A	1115.9331	13.9140
41	A	1124.1725	16.3149
42	A	1126.5878	16.2609
43	A	1140.5158	6.9911
44	A	1195.8410	0.7197
45	A	1207.1066	11.8464
46	A	1263.2867	25.5202
47	A	1274.6979	14.8326
48	A	1312.3438	23.6903
49	A	1332.4478	61.1306
50	A	1348.5134	1.0686
51	A	1357.7918	22.2514
52	A	1386.7868	41.8080
53	A	1400.8117	11.2136
54	A	1414.1481	11.5099
55	A	1415.2676	28.1878
56	A	1416.9034	18.7799
57	A	1461.3005	126.3994
58	A	1471.9542	54.6914
59	A	1485.9881	8.4345
60	A	1490.8855	5.4454
61	A	1494.0554	8.2586
62	A	1496.1028	3.1568
63	A	1500.3178	16.3231
64	A	1509.7764	10.5286
65	A	1513.4058	8.3373
66	A	1522.0941	50.6204
67	A	1544.0096	22.3929
68	A	1668.7663	9.7279
69	A	1687.4809	13.5506
70	A	1752.1974	294.8734
71	A	3050.6561	11.2674
72	A	3053.5940	18.2014
73	A	3062.5403	21.9456
74	A	3076.6613	19.3193
75	A	3087.0692	23.0992
76	A	3116.4460	7.8264
77	A	3124.4671	1.3729
78	A	3125.9184	18.7051
79	A	3129.8425	18.8910
80	A	3135.6651	9.2517
81	A	3137.5157	23.7427
82	A	3158.5588	11.7517
83	A	3163.4896	6.2415
84	A	3172.4807	13.3052
85	A	3175.0227	4.5586
86	A	3191.5122	6.7390
87	A	3205.4369	5.1490
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

IN THE UNIVERSE THE DIFFICULT THINGS ARE DONE AS IF THEY WERE EASY. -- LAO-TSU