WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) freq
Method	B3LYP
Stoichiometry	C11H14BrO2(1-)
Symmetry	C1
Basis	6-311+G(2d,p)
RB3LYP Energy	-3152.43317497 Hartree
ZPE	0.223243 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-3152.194517 Hartree
Enthalpy	-3152.193573 Hartree
Free Energy	-3152.256949 Hartree
Cv	54.156 cal/mol-K
Entropy	133.387 cal/mol-K
Dipole Moment	1.0502 Debye
Server	class (386783)
CPU time	71621.6 sec

Step	Energy (au)
0	-3152.42439533
1	-3152.43032319
2	-3152.43214092
3	-3152.43396128
4	-3152.43290100
5	-3152.42796825
6	-3152.43242462
7	-3152.43476395
8	-3152.43186964
9	-3152.43007673
10	-3152.43011528
11	-3152.43041787
12	-3152.43061527
13	-3152.43079869
14	-3152.43078040
15	-3152.43116881
16	-3152.43142997
17	-3152.43174485
18	-3152.43253944
19	-3152.43287608
20	-3152.43288588
21	-3152.43293017
22	-3152.43239466
23	-3152.43157373
24	-3152.43286245
25	-3152.43303363
26	-3152.43310148
27	-3152.43315866
28	-3152.43316708
29	-3152.43317029
30	-3152.43317234
31	-3152.43317113
32	-3152.43317445
33	-3152.43317473
34	-3152.43317487
35	-3152.43317491
36	-3152.43317495
37	-3152.43317496
38	-3152.43317497
39	-3152.43317497
40	-3152.43317497
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	0.68348	0.02279843878
b	0.21011	0.00700851520
c	0.16432	0.00548112521

Atom	Symbol	Charge
1	C	-0.133224
2	O	-0.555908
3	C	-0.067866
4	C	0.413522
5	C	-0.133139
6	C	-0.254883
7	C	-0.171626
8	C	0.081204
9	H	0.094741
10	H	0.061881
11	H	0.053599
12	H	0.094416
13	C	0.117895
14	O	-0.511426
15	H	0.089801
16	C	-0.130403
17	C	-0.013662
18	C	-0.549195
19	H	0.098447
20	H	0.108574
21	H	0.108489
22	H	0.099277
23	H	0.124204
24	H	0.120161
25	H	0.132745
26	Br	-0.627927
27	H	0.174902
28	H	0.175402

				Show all
Mode	Symmetry	Frequency (cm-1)	IR Intensity	Actions
1	A	-346.9429	1169.7124
2	A	17.8993	1.9253
3	A	21.5616	0.7792
4	A	38.9636	1.9339
5	A	51.7582	1.9512
6	A	83.9706	1.1576
7	A	109.6424	2.0999
8	A	119.1849	0.3814
9	A	133.4208	2.2504
10	A	161.2366	10.5284
11	A	186.9629	8.0830
12	A	231.8233	13.6774
13	A	240.5511	2.6868
14	A	259.0722	2.1952
15	A	294.8686	3.9083
16	A	314.5239	12.0243
17	A	398.1401	11.9006
18	A	444.0784	4.2252
19	A	464.6984	2.1983
20	A	538.3807	7.8896
21	A	540.7304	51.8852
22	A	586.8937	1.2649
23	A	641.0912	23.1005
24	A	738.4264	25.8154
25	A	741.3732	28.8100
26	A	755.7885	33.8541
27	A	823.7876	27.9658
28	A	832.5235	1.4327
29	A	851.0807	6.9518
30	A	865.7278	14.8738
31	A	875.8930	35.6577
32	A	901.4501	0.3964
33	A	959.5769	1.9784
34	A	966.3232	1.1272
35	A	972.7839	3.8222
36	A	1005.4227	138.7049
37	A	1025.7956	4.4675
38	A	1037.2318	0.0559
39	A	1046.1440	26.6404
40	A	1063.8748	20.5587
41	A	1104.1084	65.2075
42	A	1117.1738	102.1769
43	A	1166.2410	1.9642
44	A	1177.3590	48.0859
45	A	1194.4876	94.4040
46	A	1264.6623	43.5839
47	A	1288.3029	101.9771
48	A	1291.1007	134.5331
49	A	1326.2376	6.8014
50	A	1330.8088	11.5268
51	A	1374.0450	178.7437
52	A	1399.2216	7.6135
53	A	1406.6232	1.9307
54	A	1414.4094	150.7096
55	A	1459.8125	37.7143
56	A	1468.9449	11.6834
57	A	1486.9590	126.2208
58	A	1495.5195	427.3319
59	A	1496.9457	35.6982
60	A	1497.8868	11.5310
61	A	1507.9509	6.9781
62	A	1562.2072	37.6439
63	A	1629.9754	260.0537
64	A	1690.9638	465.4145
65	A	2952.2575	67.2668
66	A	3008.3215	47.9741
67	A	3018.2811	4.7026
68	A	3027.7584	23.7732
69	A	3046.6825	4.9444
70	A	3063.4038	3.7373
71	A	3067.5048	56.1140
72	A	3078.5994	51.2833
73	A	3132.8305	16.9935
74	A	3155.1118	9.0910
75	A	3171.5475	49.2792
76	A	3184.6691	10.1035
77	A	3235.2123	8.7442
78	A	3355.5899	0.8392
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

LET US REMEMBER, PLEASE, THAT THE SEARCH FOR THE CONSTITUTION OF THE WORLD IS ONE OF THE GREATEST AND NOBLEST PROBLEMS PRESENTED BY NATURE. -- GALILEO