WebMO Job Summary

Quantity	Value
Route	#N M062X/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C15H15NO2
Symmetry	C1
Basis	6-31G(d)
RM062X Energy	-785.47605917 Hartree
ZPE	0.271234 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-785.188386 Hartree
Enthalpy	-785.187442 Hartree
Free Energy	-785.251231 Hartree
Cv	62.379 cal/mol-K
Entropy	134.256 cal/mol-K
Dipole Moment	3.8508 Debye
Server	batch (203300)
CPU time	7849.5 sec

Step	Energy
0	-785.474910663
1	-785.475952104
2	-785.476031585
3	-785.476055749
4	-785.476058676
5	-785.476059069
6	-785.476059170
7	-785.476059170
8	-785.476059170
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	1.28488	0.04285898346
b	0.14154	0.00472126620
c	0.12994	0.00433433185

Atom	Symbol	Charge
1	C	-0.239894
2	O	-0.579308
3	C	0.324015
4	C	-0.259823
5	C	0.062426
6	C	-0.185456
7	C	-0.195617
8	C	0.308831
9	O	-0.672424
10	H	0.450883
11	H	0.180897
12	H	0.195829
13	C	0.051647
14	N	-0.479427
15	C	0.225847
16	C	-0.165926
17	C	-0.208909
18	C	0.120467
19	C	-0.213306
20	C	-0.174237
21	H	0.158778
22	H	0.153287
23	C	-0.545208
24	H	0.182781
25	H	0.171864
26	H	0.169634
27	H	0.155173
28	H	0.169580
29	H	0.138491
30	H	0.165193
31	H	0.192389
32	H	0.170355
33	H	0.171168

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	18.4957	0.3962
2	A	36.5152	0.1603
3	A	40.0644	0.1443
4	A	47.6675	0.0878
5	A	75.2612	3.8825
6	A	104.1497	1.1882
7	A	146.7765	0.5624
8	A	179.8869	3.9134
9	A	191.7951	0.3174
10	A	207.7708	2.2443
11	A	254.0968	2.3758
12	A	284.8302	1.1412
13	A	310.4585	2.3578
14	A	328.3403	1.3737
15	A	350.5900	12.3951
16	A	366.7914	5.4976
17	A	407.6391	0.6547
18	A	426.1830	1.1129
19	A	462.3187	9.6130
20	A	475.4262	9.2405
21	A	486.3557	1.1475
22	A	499.4221	110.8427
23	A	524.8781	7.2021
24	A	546.8407	7.4097
25	A	578.2834	11.6928
26	A	624.0047	9.7655
27	A	630.7743	7.7704
28	A	655.5743	0.0737
29	A	714.0287	0.3627
30	A	732.2756	2.4853
31	A	756.3176	7.4635
32	A	817.4039	17.3827
33	A	829.0952	14.1369
34	A	849.9182	25.4373
35	A	860.6899	0.2989
36	A	862.5552	17.3683
37	A	875.7314	37.5544
38	A	902.0932	21.8499
39	A	970.6066	1.3824
40	A	979.6231	5.2639
41	A	984.5832	0.6011
42	A	988.8466	0.3152
43	A	1014.6640	0.2069
44	A	1031.0177	6.0484
45	A	1039.4412	4.0456
46	A	1075.5733	14.7202
47	A	1106.3894	22.3081
48	A	1139.9950	7.6766
49	A	1160.9347	34.8667
50	A	1193.5022	1.1511
51	A	1199.6436	9.1899
52	A	1214.0268	61.5277
53	A	1230.8478	73.1124
54	A	1253.3806	82.3658
55	A	1255.6836	22.8739
56	A	1279.3324	69.8015
57	A	1311.4621	133.4776
58	A	1326.7089	0.7137
59	A	1337.3045	13.4622
60	A	1344.1842	8.0856
61	A	1355.4986	379.4369
62	A	1420.4222	23.0559
63	A	1441.1235	1.3066
64	A	1445.9535	52.4359
65	A	1469.5547	4.0882
66	A	1497.8547	14.2049
67	A	1518.0034	5.9730
68	A	1521.1987	5.9910
69	A	1525.4319	8.7256
70	A	1526.5323	9.0057
71	A	1541.6468	52.3330
72	A	1573.8984	38.9795
73	A	1595.7357	327.4424
74	A	1664.7493	2.5950
75	A	1688.9508	223.6690
76	A	1705.4367	16.3343
77	A	1709.8749	14.9582
78	A	1763.3689	181.1350
79	A	3069.3291	20.0350
80	A	3070.8419	53.9126
81	A	3077.4594	34.4763
82	A	3140.7160	29.6992
83	A	3144.1013	14.7493
84	A	3162.5821	12.2430
85	A	3198.8439	15.1292
86	A	3199.2587	17.7401
87	A	3201.1678	19.4429
88	A	3219.8759	3.2444
89	A	3220.6524	7.9206
90	A	3228.8038	3.9134
91	A	3234.5279	4.0340
92	A	3262.8643	0.4162
93	A	3762.7300	160.3340
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

MORNING PEOPLE ARE USUALLY ADMIRED AS EARLY BIRDS. RECALL BEN FRANKLIN'S APHORISM THAT THE EARLY BIRD GETS THE WORM. I IDENTIFY WITH THE WORM. -- CRAIG JAGGER, MINNEAPOLIS, KS.