WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C11H15O4(1+)
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-728.805006936 Hartree
ZPE	0.249601 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-728.539026 Hartree
Enthalpy	-728.538082 Hartree
Free Energy	-728.600351 Hartree
Cv	58.257 cal/mol-K
Entropy	131.057 cal/mol-K
Dipole Moment	5.8292 Debye
Server	batch (550604)
CPU time	12912.4 sec

Step	Energy
0	-728.802449291
1	-728.804868437
2	-728.804883356
3	-728.804886353
4	-728.804899020
5	-728.804916871
6	-728.804934130
7	-728.804969198
8	-728.804966906
9	-728.804991793
10	-728.805000338
11	-728.805003075
12	-728.805004946
13	-728.805005905
14	-728.805006466
15	-728.805006678
16	-728.805006807
17	-728.805006878
18	-728.805006918
19	-728.805006929
20	-728.805006936
21	-728.805006936
22	-728.805006936
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	0.75427	0.02515973901
b	0.40733	0.01358706629
c	0.26631	0.00888314542

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	24.5493	0.8549
2	A	35.8660	1.0844
3	A	73.6423	8.6806
4	A	87.6056	6.0544
5	A	101.0484	0.2690
6	A	108.6311	0.8347
7	A	142.1175	5.1395
8	A	149.8280	2.7817
9	A	188.0177	2.6284
10	A	197.0880	0.3951
11	A	206.7347	0.0003
12	A	216.5487	2.6553
13	A	251.8843	0.5946
14	A	270.2622	0.0619
15	A	271.9411	2.1409
16	A	316.2108	10.1818
17	A	328.4712	0.1550
18	A	366.5269	0.2439
19	A	387.2899	26.6930
20	A	412.9128	7.6321
21	A	423.8528	0.1475
22	A	506.7389	3.4583
23	A	524.6742	5.5549
24	A	564.1195	0.0429
25	A	597.6077	4.6231
26	A	663.1283	19.9582
27	A	699.4792	0.0342
28	A	744.7116	5.6281
29	A	778.2698	0.4627
30	A	832.4146	7.8816
31	A	866.8423	33.7186
32	A	944.4769	14.9459
33	A	967.1274	7.1154
34	A	990.1678	96.3051
35	A	1005.9226	22.3457
36	A	1026.7430	182.3904
37	A	1065.2499	11.9138
38	A	1166.8587	1.0590
39	A	1176.5198	258.0844
40	A	1178.5690	0.3548
41	A	1180.9050	1.6528
42	A	1181.7360	0.8445
43	A	1183.4090	127.4037
44	A	1208.1488	36.7153
45	A	1219.1821	58.6505
46	A	1225.6084	103.3918
47	A	1260.8343	12.7476
48	A	1290.8438	86.3926
49	A	1342.9681	94.8294
50	A	1368.2511	1162.5537
51	A	1403.6970	59.2942
52	A	1423.4543	218.7403
53	A	1457.6680	515.3897
54	A	1489.4258	36.1256
55	A	1493.5421	26.5774
56	A	1497.9405	8.9778
57	A	1501.7614	0.1997
58	A	1509.3414	7.0652
59	A	1517.8014	12.6181
60	A	1519.4943	13.4676
61	A	1522.3238	7.1154
62	A	1523.0791	13.2704
63	A	1525.9105	51.4660
64	A	1527.2226	82.3425
65	A	1529.1693	25.3188
66	A	1550.7908	636.8081
67	A	1606.5308	290.1625
68	A	1639.4185	196.1027
69	A	1663.5071	210.8441
70	A	3045.8934	28.6305
71	A	3046.5704	21.6979
72	A	3084.0440	22.2180
73	A	3104.3783	25.8029
74	A	3116.3327	19.8881
75	A	3116.6005	26.6466
76	A	3160.4641	5.0376
77	A	3181.9669	4.5065
78	A	3188.1311	5.9507
79	A	3191.4272	5.9859
80	A	3194.9893	1.4697
81	A	3201.6233	7.1966
82	A	3207.9963	7.4652
83	A	3236.6559	0.7129
84	A	3260.6589	2.1270
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

WE THE UNWILLING LED BY THE UNQUALIFIED HAVE BEEN DOING THE UNBELIEVABLE SO LONG WITH SO LITTLE THAT WE NOW ATTEMPT THE IMPOSSIBLE WITH NOTHING. -- ANONYMOUS