WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C11H12O3
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-652.079874986 Hartree
ZPE	0.214226 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-651.854560 Hartree
Enthalpy	-651.853616 Hartree
Free Energy	-651.902578 Hartree
Cv	44.532 cal/mol-K
Entropy	103.048 cal/mol-K
Dipole Moment	4.9005 Debye
Server	batch (272006)
CPU time	4822.7 sec

Step	Energy
0	-652.071201162
1	-652.078635369
2	-652.079545525
3	-652.079774354
4	-652.079540062
5	-652.079869040
6	-652.079869676
7	-652.079874986
8	-652.079874986
9	-652.079874986
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	0.97481	0.03251616156
b	0.76503	0.02551865397
c	0.60184	0.02007522151

Atom	Symbol	Charge
1	C	-0.124188
2	C	-0.196005
3	C	0.173042
4	C	-0.155043
5	C	-0.271250
6	C	-0.268968
7	H	0.152441
8	H	0.138594
9	H	0.152165
10	H	0.139510
11	C	-0.225962
12	C	-0.222493
13	C	0.630474
14	O	-0.443302
15	C	0.633050
16	O	-0.441413
17	O	-0.435229
18	H	0.177041
19	H	0.178439
20	H	0.148799
21	C	-0.524568
22	H	0.178907
23	H	0.160440
24	H	0.156952
25	H	0.136973
26	H	0.151594

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	52.0087	0.2818
2	A	102.6215	3.6726
3	A	145.3038	3.1099
4	A	175.4137	0.7022
5	A	200.1021	0.4553
6	A	207.5258	0.5857
7	A	231.2061	1.3263
8	A	301.6914	1.3311
9	A	327.0059	2.0788
10	A	387.1021	1.9128
11	A	430.7976	10.2402
12	A	459.9023	3.1965
13	A	509.7646	2.7535
14	A	564.0395	4.5042
15	A	602.7775	11.7627
16	A	624.3866	2.1935
17	A	630.3208	2.5595
18	A	659.9427	2.1658
19	A	708.1413	6.2429
20	A	773.5610	3.6168
21	A	794.4492	6.9776
22	A	810.5239	2.6040
23	A	830.0536	4.4833
24	A	864.6017	13.5384
25	A	871.4954	3.2714
26	A	898.2082	7.2874
27	A	925.2143	13.2254
28	A	930.6532	21.6255
29	A	973.2814	127.8251
30	A	988.9788	30.2151
31	A	1005.4927	0.2409
32	A	1049.0836	0.6153
33	A	1056.3225	2.4494
34	A	1078.0483	1.5073
35	A	1083.9174	0.7357
36	A	1108.5616	136.2439
37	A	1117.8261	10.8226
38	A	1164.7906	2.5104
39	A	1189.2311	1.4031
40	A	1211.2788	2.7777
41	A	1238.1636	20.4423
42	A	1251.0910	203.7038
43	A	1267.5415	0.2024
44	A	1277.2171	3.0368
45	A	1292.3018	1.0574
46	A	1293.8594	6.4916
47	A	1322.4252	0.8701
48	A	1333.6744	5.2470
49	A	1355.5575	0.5215
50	A	1370.5815	1.5902
51	A	1394.7081	2.4608
52	A	1405.6806	0.8502
53	A	1443.1961	1.9166
54	A	1507.0731	8.3691
55	A	1517.8866	6.4795
56	A	1519.0252	1.3819
57	A	1537.8998	2.8060
58	A	1722.1132	2.9504
59	A	1868.4190	488.0359
60	A	1937.9465	125.8949
61	A	3032.7805	23.1190
62	A	3049.4526	23.0978
63	A	3062.4603	49.5781
64	A	3071.2286	6.0044
65	A	3082.5918	13.6953
66	A	3083.7238	13.4255
67	A	3094.3382	0.9332
68	A	3105.9699	23.3143
69	A	3113.3091	41.4761
70	A	3116.1975	20.4827
71	A	3125.7698	19.1770
72	A	3194.4928	12.2968
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

EXPERIENCE IS A WONDERFUL THING. IT ENABLES YOU TO RECOGNIZE A MISTAKE WHEN YOU MAKE IT AGAIN. - BACK OF A SUGAR PACKET