WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,CalcAll) SCRF=(PCM,Solvent=ethanol) Geom=Connectivity FREQ
Stoichiometry	C8H18BrO(1-)
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-2962.70055462 Hartree
ZPE	0.242930 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-2962.443547 Hartree
Enthalpy	-2962.442603 Hartree
Free Energy	-2962.500069 Hartree
Cv	49.905 cal/mol-K
Entropy	120.947 cal/mol-K
Dipole Moment	4.9765 Debye
Server	batch (549195)
CPU time	88276.6 sec

Step	Energy
0	-2961.51840051
1	-2961.95929768
2	-2962.14254088
3	-2962.36041624
4	-2962.49523500
5	-2962.58241166
6	-2962.63229475
7	-2962.65572382
8	-2962.67035299
9	-2962.67888286
10	-2962.68539090
11	-2962.69015061
12	-2962.69392508
13	-2962.69635717
14	-2962.69784932
15	-2962.69854456
16	-2962.69969690
17	-2962.69990830
18	-2962.69932110
19	-2962.70026981
20	-2962.70045246
21	-2962.70048172
22	-2962.70055128
23	-2962.70055439
24	-2962.70055462
25	-2962.70055462
26	-2962.70055462
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	1.12258	0.03744523820
b	0.39836	0.01328785930
c	0.32736	0.01091955422

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	-536.9372	5470.4563
2	A	32.9255	0.9346
3	A	44.7641	1.5547
4	A	55.8030	2.3155
5	A	81.7176	3.8037
6	A	117.4126	15.9520
7	A	137.8027	6.5163
8	A	152.4987	6.2672
9	A	183.9659	16.2274
10	A	232.5675	1.8134
11	A	252.0054	2.3777
12	A	280.6217	24.2619
13	A	295.1493	1.3132
14	A	301.2557	24.3590
15	A	328.5399	26.0272
16	A	373.4181	3.7532
17	A	384.6933	1.3678
18	A	416.2748	2.2544
19	A	433.7483	57.1144
20	A	496.2764	80.0731
21	A	537.6293	50.6212
22	A	611.1869	6.4809
23	A	724.5014	18.8058
24	A	800.4737	1.6972
25	A	859.5481	1139.8782
26	A	873.4711	28.8239
27	A	909.9017	1269.1982
28	A	940.5210	59.1434
29	A	954.3459	5.0105
30	A	984.6069	275.7677
31	A	989.7208	151.8759
32	A	1024.8201	51.3702
33	A	1039.4600	5.4531
34	A	1066.9988	73.8874
35	A	1087.2660	127.4481
36	A	1112.0586	38.6643
37	A	1189.2208	5.1615
38	A	1192.4866	175.3206
39	A	1219.8831	1.9036
40	A	1233.5413	415.9080
41	A	1260.2510	6.7479
42	A	1299.0314	10.0497
43	A	1315.3277	0.7353
44	A	1403.2261	2.8161
45	A	1405.4673	1.4118
46	A	1418.7017	8.9415
47	A	1423.9294	11.8682
48	A	1435.1625	31.6880
49	A	1456.0887	22.5016
50	A	1469.8367	107.1032
51	A	1504.8546	6.0975
52	A	1505.8540	2.7460
53	A	1509.9652	12.8991
54	A	1513.9130	1.6215
55	A	1516.0330	28.0466
56	A	1519.5736	4.5794
57	A	1529.8076	2.8448
58	A	1531.5948	9.5793
59	A	1546.7377	35.4487
60	A	1553.5795	36.5724
61	A	1598.0085	195.1612
62	A	2767.7980	214.1313
63	A	2813.6043	348.5706
64	A	3013.6588	79.5614
65	A	3029.2876	46.2144
66	A	3041.7193	64.2637
67	A	3050.1764	38.2533
68	A	3076.4196	94.9390
69	A	3076.9144	31.4199
70	A	3088.3054	94.7425
71	A	3094.3415	15.8562
72	A	3100.6330	98.3826
73	A	3113.9238	72.1576
74	A	3124.2885	12.2579
75	A	3125.8560	18.5160
76	A	3130.5822	28.4477
77	A	3147.7785	26.3119
78	A	3168.7364	35.6845
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

... IT CAN BE VERY DIFFICULT, IN THESE COMPLEX TIMES, TO UNDERSTAND JUST HOW SCIENTISTS DO WHAT THEY DO. DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN