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	-1110.12503502 Hartree
ZPE	0.347433 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-1109.756950 Hartree
Enthalpy	-1109.756006 Hartree
Free Energy	-1109.828940 Hartree
Cv	78.598 cal/mol-K
Entropy	153.501 cal/mol-K
Dipole Moment	3.6386 Debye
Server	batch (526810)
CPU time	32854.1 sec

Step	Energy
0	-1110.07705550
1	-1110.11271627
2	-1110.11946950
3	-1110.12211843
4	-1110.12279769
5	-1110.12364459
6	-1110.12451093
7	-1110.12482312
8	-1110.12488116
9	-1110.12490048
10	-1110.12491818
11	-1110.12492565
12	-1110.12493287
13	-1110.12494759
14	-1110.12496070
15	-1110.12497438
16	-1110.12500150
17	-1110.12502636
18	-1110.12503445
19	-1110.12503481
20	-1110.12503503
21	-1110.12503502
22	-1110.12503502
23	-1110.12503502
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	0.63790	0.02127805363
b	0.11787	0.00393171999
c	0.10700	0.00356913582

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	11.5028	0.4623
2	A	25.8589	0.1621
3	A	39.2213	0.3707
4	A	69.4598	2.8457
5	A	76.6527	0.6608
6	A	87.2441	1.4083
7	A	115.0211	1.4701
8	A	120.5601	1.0504
9	A	142.1558	0.6503
10	A	163.2523	4.9774
11	A	170.6382	1.3456
12	A	182.3951	2.0281
13	A	209.2852	4.9601
14	A	227.4892	0.1310
15	A	232.9095	3.0871
16	A	251.2048	4.0326
17	A	272.6834	29.1729
18	A	304.7557	90.2824
19	A	307.6242	16.4727
20	A	326.1353	29.9891
21	A	330.9462	12.2834
22	A	366.0713	34.0710
23	A	400.7360	8.2411
24	A	414.1603	3.3611
25	A	426.4443	0.2035
26	A	443.2496	12.4518
27	A	463.6830	6.0152
28	A	495.9363	1.2417
29	A	504.4829	10.6998
30	A	543.1450	4.9592
31	A	567.7569	12.5627
32	A	598.4092	27.6459
33	A	608.1266	114.2388
34	A	635.5967	5.9014
35	A	649.1302	1.1286
36	A	663.3348	14.0372
37	A	723.8556	4.7663
38	A	738.6934	22.7061
39	A	782.5724	25.2314
40	A	786.4252	6.9789
41	A	824.7313	20.2659
42	A	846.5417	50.6733
43	A	870.2198	21.4532
44	A	896.7293	12.2795
45	A	924.3721	49.7580
46	A	933.4561	3.5435
47	A	947.6502	6.1802
48	A	971.0409	52.4812
49	A	973.0430	5.8400
50	A	1022.2749	126.1147
51	A	1025.9366	16.3997
52	A	1037.2162	10.4053
53	A	1042.7028	62.8732
54	A	1069.2949	43.9826
55	A	1077.7165	190.5565
56	A	1080.3559	70.0230
57	A	1099.4431	54.1842
58	A	1102.6809	210.1771
59	A	1126.3888	197.4754
60	A	1135.5997	87.0777
61	A	1146.2652	76.2635
62	A	1150.8135	23.3147
63	A	1178.3279	105.0218
64	A	1185.0440	0.7424
65	A	1188.4147	2.0168
66	A	1190.3623	30.3419
67	A	1207.3636	45.8612
68	A	1218.2567	9.4057
69	A	1219.1395	24.0102
70	A	1231.8776	63.8364
71	A	1246.0433	36.2800
72	A	1257.4150	11.8478
73	A	1291.2545	4.4393
74	A	1299.2073	331.0968
75	A	1308.0480	4.3770
76	A	1333.9194	16.6214
77	A	1338.4530	12.6546
78	A	1352.2307	4.8597
79	A	1359.7697	14.0421
80	A	1365.5887	19.8271
81	A	1398.5583	60.3411
82	A	1404.2278	10.5589
83	A	1406.7449	13.0179
84	A	1419.2550	44.6007
85	A	1423.8229	66.8686
86	A	1432.1575	26.1182
87	A	1442.2353	22.0281
88	A	1467.0445	13.1189
89	A	1477.3157	123.1804
90	A	1481.5359	1.6044
91	A	1499.9373	10.4692
92	A	1502.4816	2.7268
93	A	1515.0511	3.8101
94	A	1521.1836	5.5030
95	A	1534.6790	39.3316
96	A	1538.4195	5.1937
97	A	1542.3616	0.6812
98	A	1568.5490	70.9176
99	A	1638.1760	13.3161
100	A	1675.6702	101.5963
101	A	2990.3698	41.6497
102	A	2993.5548	15.3440
103	A	3011.4020	11.6942
104	A	3017.7308	18.8414
105	A	3019.1572	111.5581
106	A	3025.1980	52.2840
107	A	3026.0730	59.1204
108	A	3058.6227	53.3204
109	A	3085.3680	42.6829
110	A	3093.2237	18.3451
111	A	3093.3402	42.5098
112	A	3109.3165	35.9515
113	A	3155.2064	22.8487
114	A	3158.2087	27.8452
115	A	3180.3794	12.5419
116	A	3207.9911	6.0195
117	A	3223.7929	9.5229
118	A	3226.9075	11.1002
119	A	3670.1528	99.8730
120	A	3716.0661	17.9991
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

A people that values its privileges above its principles soon loses both. -- Dwight D. Eisenhower