WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C15H20O7
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-1110.13458845 Hartree
ZPE	0.347633 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-1109.766569 Hartree
Enthalpy	-1109.765625 Hartree
Free Energy	-1109.837031 Hartree
Cv	78.611 cal/mol-K
Entropy	150.288 cal/mol-K
Dipole Moment	4.3253 Debye
Server	batch (526798)
CPU time	24970 sec

Step	Energy
0	-1110.09621330
1	-1110.12918112
2	-1110.13429963
3	-1110.13452400
4	-1110.13456608
5	-1110.13458007
6	-1110.13458596
7	-1110.13458742
8	-1110.13458806
9	-1110.13458820
10	-1110.13458831
11	-1110.13458836
12	-1110.13458840
13	-1110.13458843
14	-1110.13458845
15	-1110.13458845
16	-1110.13458845
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	0.84591	0.02821652038
b	0.10726	0.00357780849
c	0.10093	0.00336666241

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	16.7237	0.2191
2	A	31.6438	0.1017
3	A	39.6404	0.0385
4	A	72.6462	2.3049
5	A	87.6951	0.8149
6	A	94.2200	4.1035
7	A	111.0561	1.6478
8	A	140.4648	2.4582
9	A	153.4877	0.2509
10	A	179.9419	0.2036
11	A	196.1882	4.6904
12	A	199.0147	1.6179
13	A	216.9733	11.4971
14	A	245.2458	2.9946
15	A	251.0598	6.5197
16	A	268.5810	10.1906
17	A	291.4667	2.0334
18	A	300.1934	4.1189
19	A	312.4380	1.6271
20	A	354.6389	7.2875
21	A	376.1249	16.6837
22	A	379.0079	82.9554
23	A	398.8649	10.4220
24	A	405.4599	13.1422
25	A	426.1631	0.0672
26	A	445.2514	103.6409
27	A	448.0422	10.3238
28	A	468.0340	0.3220
29	A	490.5283	0.2278
30	A	517.9661	2.2398
31	A	550.9109	5.9119
32	A	569.1252	23.0033
33	A	578.0263	25.4785
34	A	598.3202	12.6810
35	A	630.1205	9.0750
36	A	649.2749	4.0441
37	A	681.1658	18.6939
38	A	707.3644	7.1848
39	A	739.2223	1.7341
40	A	804.7727	1.5519
41	A	823.3905	13.8768
42	A	847.9043	52.9457
43	A	892.7728	11.5058
44	A	937.0024	3.4098
45	A	940.6668	9.9987
46	A	961.9009	0.7172
47	A	964.0263	23.2663
48	A	984.6383	37.8207
49	A	992.7818	126.3359
50	A	1008.8816	226.3416
51	A	1029.4493	53.6186
52	A	1033.0536	9.1321
53	A	1039.8999	3.9587
54	A	1078.0634	91.0595
55	A	1079.6907	90.1804
56	A	1088.8858	19.2515
57	A	1115.1990	466.0046
58	A	1122.4178	184.5582
59	A	1138.8220	95.9524
60	A	1145.6145	4.5216
61	A	1149.6972	18.7337
62	A	1161.8902	21.9641
63	A	1180.5365	6.6599
64	A	1185.0406	0.7560
65	A	1186.2173	20.6675
66	A	1202.7699	82.3146
67	A	1208.7357	14.1691
68	A	1218.5212	7.8692
69	A	1234.8981	27.2137
70	A	1246.7309	27.5430
71	A	1248.5748	113.7480
72	A	1252.0145	2.1821
73	A	1273.9514	64.2691
74	A	1298.8962	306.7628
75	A	1303.9479	38.9280
76	A	1329.4547	25.3340
77	A	1338.4449	5.6843
78	A	1344.7302	13.4227
79	A	1363.6094	30.2330
80	A	1367.1419	5.4234
81	A	1381.2267	15.1192
82	A	1388.3966	33.6806
83	A	1410.2199	8.8972
84	A	1419.0853	1.7840
85	A	1427.3973	109.0575
86	A	1431.7791	33.2405
87	A	1445.1948	22.2986
88	A	1456.3170	10.5728
89	A	1465.9157	26.5995
90	A	1477.0846	14.8922
91	A	1498.1622	3.0358
92	A	1500.1145	8.2420
93	A	1521.1940	5.5577
94	A	1526.0574	3.9076
95	A	1532.5463	3.6854
96	A	1534.6241	37.9378
97	A	1538.0015	8.6496
98	A	1570.8404	63.2736
99	A	1639.0383	17.1285
100	A	1678.9035	100.9509
101	A	2960.9374	40.5496
102	A	2983.8831	5.5150
103	A	2993.4872	2.0058
104	A	3001.0584	8.3629
105	A	3010.1226	3.4906
106	A	3016.3991	95.3172
107	A	3026.1102	58.5311
108	A	3038.1867	100.4196
109	A	3041.8028	46.8320
110	A	3085.4179	42.4749
111	A	3108.1512	33.0777
112	A	3134.0126	25.4180
113	A	3150.1768	33.1366
114	A	3158.7321	27.5950
115	A	3181.8532	13.5630
116	A	3207.9105	6.1122
117	A	3222.8959	7.9784
118	A	3227.7123	11.2370
119	A	3717.1140	35.3764
120	A	3737.0834	33.9108
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

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