WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,calcFC) SCRF=(PCM,Solvent=Water) Geom=Connectivity FREQ
Stoichiometry	C9H11O3(1-)
Symmetry	C1
Basis	6-311+G(2d,p)
RB3LYP Energy	-575.553852766 Hartree
ZPE	0.180812 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-575.361197 Hartree
Enthalpy	-575.360253 Hartree
Free Energy	-575.412453 Hartree
Cv	43.348 cal/mol-K
Entropy	109.864 cal/mol-K
Dipole Moment	7.7136 Debye
Server	batch (569569)
CPU time	56802.8 sec

Step	Energy
0	-575.550742750
1	-575.552506139
2	-575.553068843
3	-575.553825377
4	-575.553847382
5	-575.553848798
6	-575.553727543
7	-575.553826964
8	-575.553832647
9	-575.553788891
10	-575.553848168
11	-575.553851708
12	-575.553852741
13	-575.553852790
14	-575.553852766
15	-575.553852766
16	-575.553852766
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	1.37561	0.04588541050
b	0.60047	0.02002952322
c	0.52603	0.01754647210

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	-73.6388	196.1648
2	A	32.4082	4.4481
3	A	47.9052	0.9255
4	A	61.4108	1.4513
5	A	85.0005	28.6228
6	A	149.3970	30.3891
7	A	191.6442	10.6020
8	A	215.1773	4.3642
9	A	242.6838	2.2599
10	A	290.7575	12.8260
11	A	371.3386	15.5767
12	A	391.2678	29.6488
13	A	418.3152	0.3005
14	A	448.2423	93.1746
15	A	487.2531	87.8386
16	A	501.8887	18.4401
17	A	626.1871	119.1311
18	A	633.9695	3.4390
19	A	646.0732	371.3242
20	A	705.7120	62.3293
21	A	765.1520	4.3170
22	A	783.0766	11.0858
23	A	797.8485	0.8849
24	A	858.2187	0.0718
25	A	867.4919	14.9081
26	A	939.2753	0.8495
27	A	990.8192	0.0539
28	A	1006.0502	0.0030
29	A	1016.2288	6.8246
30	A	1036.7054	198.9944
31	A	1042.3488	120.2046
32	A	1058.7169	221.4612
33	A	1096.2174	12.6628
34	A	1134.0204	178.7278
35	A	1164.0909	8.3179
36	A	1174.0639	4.6217
37	A	1179.1202	105.2084
38	A	1198.6197	75.2638
39	A	1292.3250	1.6093
40	A	1323.4165	3.2755
41	A	1345.5225	31.2901
42	A	1348.8518	77.8335
43	A	1368.5261	8.4574
44	A	1379.5561	72.6579
45	A	1465.0136	5.8755
46	A	1469.8169	9.9926
47	A	1478.8247	12.4741
48	A	1492.4419	6.4677
49	A	1524.2813	18.8827
50	A	1611.4385	53.9151
51	A	1634.5142	15.3581
52	A	1669.4044	622.9493
53	A	2743.8657	407.3174
54	A	2802.6318	217.7723
55	A	2983.7009	117.9462
56	A	3040.6826	107.9571
57	A	3052.7265	97.2564
58	A	3160.1382	0.5543
59	A	3168.4746	23.3099
60	A	3181.5432	34.9556
61	A	3195.8875	13.4580
62	A	3201.2086	7.2306
63	A	3778.0199	97.4541
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

TO SUSPECT YOUR OWN MORTALITY IS TO KNOW THE BEGINNING OF TERROR. TO LEARN IRREFUTABLY THAT YOU ARE MORTAL IS TO KNOW THE END OF TERROR. -- JESSICA CHILDREN OF DUNE BY FRANK HERBERT