WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,CalcAll) SCRF=(PCM,Solvent=ethanol) Geom=Connectivity FREQ
Stoichiometry	C10H20BrO(1-)
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-3040.12961244 Hartree
ZPE	0.281713 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-3039.833138 Hartree
Enthalpy	-3039.832194 Hartree
Free Energy	-3039.891144 Hartree
Cv	53.628 cal/mol-K
Entropy	124.069 cal/mol-K
Dipole Moment	3.4041 Debye
Server	batch (549209)
CPU time	306955.7 sec

Step	Energy
0	-3040.12187114
1	-3040.12552331
2	-3040.12834840
3	-3040.12877342
4	-3040.12678113
5	-3040.12916000
6	-3040.12876761
7	-3040.12912826
8	-3040.12915329
9	-3040.12944059
10	-3040.12912143
11	-3040.12912407
12	-3040.12928741
13	-3040.12724353
14	-3040.12923421
15	-3040.12893392
16	-3040.12839033
17	-3040.12610421
18	-3040.12757063
19	-3040.12927214
20	-3040.12852242
21	-3040.12923210
22	-3040.12770498
23	-3040.12859894
24	-3040.12710428
25	-3040.12921031
26	-3040.12778227
27	-3040.12678065
28	-3040.12877150
29	-3040.12922567
30	-3040.12760330
31	-3040.12928646
32	-3040.12956495
33	-3040.12960813
34	-3040.12950602
35	-3040.12938492
36	-3040.12941716
37	-3040.12887759
38	-3040.12981133
39	-3040.12853809
40	-3040.12899211
41	-3040.12930879
42	-3040.12923932
43	-3040.12897725
44	-3040.12910771
45	-3040.12985544
46	-3040.12921589
47	-3040.12920267
48	-3040.12879658
49	-3040.12942756
50	-3040.12953624
51	-3040.12961118
52	-3040.12960430
53	-3040.12961431
54	-3040.12961244
55	-3040.12961244
56	-3040.12961244
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	0.94258	0.03144108449
b	0.33567	0.01119674598
c	0.31631	0.01055096590

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	-288.8392	2234.6417
2	A	27.6831	1.7416
3	A	51.6707	5.3704
4	A	56.7505	2.1068
5	A	105.5605	15.1941
6	A	110.4009	8.0480
7	A	125.8137	4.1022
8	A	146.7029	1.6616
9	A	163.5046	30.2473
10	A	185.9137	7.8349
11	A	239.2914	9.2143
12	A	265.4450	5.1100
13	A	276.1876	7.9076
14	A	297.7281	47.6107
15	A	310.0042	12.9807
16	A	342.8744	63.7403
17	A	361.0575	95.8585
18	A	410.7076	6.2349
19	A	430.8635	87.9422
20	A	432.5678	18.5082
21	A	533.0531	3.0935
22	A	564.3357	81.5937
23	A	629.7174	11.2851
24	A	733.0399	45.4634
25	A	799.2895	0.4931
26	A	828.5045	9.9855
27	A	849.1219	148.5263
28	A	865.2138	72.4930
29	A	878.9235	9.8483
30	A	914.3041	7.4512
31	A	942.9728	42.7804
32	A	976.6413	63.5426
33	A	1010.0316	3.8861
34	A	1020.1674	242.8183
35	A	1039.1354	128.8649
36	A	1052.0223	520.0653
37	A	1059.0594	46.3830
38	A	1093.9132	4.4529
39	A	1117.9512	92.6837
40	A	1133.7151	522.5567
41	A	1141.7709	331.5941
42	A	1175.8034	19.9592
43	A	1185.6486	4.8652
44	A	1189.9783	15.1993
45	A	1204.0459	4.5985
46	A	1288.6226	517.0439
47	A	1301.1659	270.9187
48	A	1310.1594	4.6195
49	A	1334.6260	3.5251
50	A	1343.6356	182.4241
51	A	1357.7469	358.2000
52	A	1374.4444	206.4053
53	A	1384.3497	2.9960
54	A	1400.3845	45.3576
55	A	1404.6604	39.3803
56	A	1412.9062	64.8054
57	A	1426.7395	14.6635
58	A	1442.4790	5.4426
59	A	1446.1565	27.1766
60	A	1502.7161	28.2221
61	A	1503.5521	1.3005
62	A	1505.0742	13.5094
63	A	1506.1550	0.7574
64	A	1506.5292	0.7782
65	A	1509.3155	5.6845
66	A	1519.5607	21.3474
67	A	1526.0800	10.5470
68	A	1532.2339	52.8648
69	A	1551.7394	3.6589
70	A	1556.8168	32.2737
71	A	1716.3077	2684.6208
72	A	2747.8434	285.4565
73	A	2770.0159	402.6966
74	A	3010.0905	91.8826
75	A	3019.1215	39.7465
76	A	3032.2042	22.4445
77	A	3034.1473	61.1496
78	A	3042.5445	125.2738
79	A	3046.1728	22.6863
80	A	3061.0018	92.7518
81	A	3063.5852	71.1264
82	A	3069.0150	37.2345
83	A	3073.1912	126.0992
84	A	3073.5676	22.4929
85	A	3086.5619	95.7751
86	A	3089.7176	93.8874
87	A	3106.0733	63.8405
88	A	3117.9246	23.8939
89	A	3119.9157	9.2547
90	A	3151.7265	26.4343
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

I DON'T EXACTLY UNDERSTAND WHAT YOU ARE SAYING, BUT YOU ARE ABSOLUTELY RIGHT. M.S.GORDON, IN A NDSU FACULTY MEETING