WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C9H8BrO2(1+)
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-3069.65140971 Hartree
ZPE	0.151292 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-3069.488966 Hartree
Enthalpy	-3069.488022 Hartree
Free Energy	-3069.539996 Hartree
Cv	40.301 cal/mol-K
Entropy	109.388 cal/mol-K
Dipole Moment	6.1741 Debye
Server	batch (293368)
CPU time	9701.5 sec

Step	Energy
0	-3069.61788572
1	-3069.61824421
2	-3069.61786912
3	-3069.61846365
4	-3069.61884106
5	-3069.61402521
6	-3069.61890946
7	-3069.62465999
8	-3069.61222042
9	-3069.62716522
10	-3069.63784475
11	-3069.64628503
12	-3069.64576722
13	-3069.64795014
14	-3069.65020998
15	-3069.65097546
16	-3069.65133130
17	-3069.65138458
18	-3069.65139779
19	-3069.65140329
20	-3069.65140643
21	-3069.65140868
22	-3069.65140952
23	-3069.65140971
24	-3069.65140971
25	-3069.65140971
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	1.18771	0.03961774115
b	0.37280	0.01243526947
c	0.33074	0.01103229888

Atom	Symbol	Charge
1	C	-0.083368
2	C	-0.308496
3	H	0.251937
4	C	0.639326
5	O	-0.410203
6	O	-0.540564
7	H	0.452399
8	Br	0.084891
9	C	0.176251
10	C	-0.124468
11	C	-0.120407
12	C	-0.079159
13	C	-0.121312
14	C	-0.126354
15	H	0.211465
16	H	0.212317
17	H	0.219231
18	H	0.210395
19	H	0.195289
20	H	0.260830

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	41.4894	0.3802
2	A	42.1313	2.1516
3	A	56.0531	1.9933
4	A	114.4341	0.5115
5	A	128.5707	17.5356
6	A	140.9951	7.9936
7	A	244.4188	6.0273
8	A	309.4235	13.2745
9	A	334.7979	19.4441
10	A	394.9175	4.7312
11	A	462.8048	6.2345
12	A	505.3206	29.4563
13	A	526.6370	32.1157
14	A	576.2006	93.9676
15	A	615.2270	1.2405
16	A	647.3613	18.3800
17	A	655.7255	24.4545
18	A	656.1040	121.9460
19	A	769.4646	21.5327
20	A	790.6595	32.0636
21	A	839.1476	2.7615
22	A	851.6284	0.7941
23	A	908.6622	18.9030
24	A	970.4894	18.8342
25	A	990.6597	8.1545
26	A	1005.9816	18.2555
27	A	1010.8283	2.8202
28	A	1038.0738	3.2806
29	A	1045.2653	1.1103
30	A	1113.1782	4.8198
31	A	1131.2631	16.9749
32	A	1167.8899	129.4867
33	A	1188.8916	147.8717
34	A	1210.5089	13.6243
35	A	1225.3871	58.0124
36	A	1278.1612	42.4799
37	A	1307.6318	65.0725
38	A	1378.1068	60.1609
39	A	1417.2692	25.7377
40	A	1421.6341	78.5904
41	A	1486.2960	60.4232
42	A	1508.8400	31.8759
43	A	1585.8019	143.2972
44	A	1596.6334	1.8742
45	A	1658.2011	403.0355
46	A	1853.4292	235.3611
47	A	3190.1998	0.3303
48	A	3205.0277	9.4593
49	A	3215.7143	0.4412
50	A	3219.4806	0.6484
51	A	3227.8413	0.0954
52	A	3237.9434	0.3231
53	A	3240.9252	0.0784
54	A	3669.8037	169.2972
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

KEEP CLOSE TO NATURES HEART, YOURSELF; AND BREAK CLEAR AWAY, ONCE IN A WHILE, AND CLIMB A MOUNTAIN OR SPEND A WEEK IN THE WOODS. WASH YOUR SPIRIT CLEAN... -- JOHN MUIR