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	-1110.13699006 Hartree
ZPE	0.347689 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-1109.768851 Hartree
Enthalpy	-1109.767907 Hartree
Free Energy	-1109.839544 Hartree
Cv	78.639 cal/mol-K
Entropy	150.774 cal/mol-K
Dipole Moment	2.2698 Debye
Server	batch (526797)
CPU time	25243.1 sec

Step	Energy
0	-1110.10542845
1	-1110.13400353
2	-1110.13638027
3	-1110.13665970
4	-1110.13684744
5	-1110.13690750
6	-1110.13696446
7	-1110.13697732
8	-1110.13698160
9	-1110.13698766
10	-1110.13698942
11	-1110.13698989
12	-1110.13699000
13	-1110.13699006
14	-1110.13699006
15	-1110.13699006
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	0.74252	0.02476780120
b	0.11150	0.00371923966
c	0.10717	0.00357480641

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	16.6066	0.4602
2	A	31.8365	0.1516
3	A	42.5753	0.0431
4	A	67.0434	3.3981
5	A	91.2472	3.3460
6	A	95.7228	0.3826
7	A	98.8372	2.7024
8	A	138.1453	2.5280
9	A	153.6767	0.2540
10	A	159.6230	1.6985
11	A	187.0578	2.7721
12	A	203.8991	2.0182
13	A	216.4276	14.3507
14	A	240.6163	4.9249
15	A	250.0630	4.7756
16	A	269.2880	5.1919
17	A	272.2308	8.2202
18	A	316.7485	1.4808
19	A	341.3397	5.6149
20	A	353.4022	3.6081
21	A	368.5855	81.6652
22	A	378.5417	20.2593
23	A	388.1008	16.9907
24	A	401.0051	26.1647
25	A	421.1318	78.3509
26	A	425.4154	15.4000
27	A	447.0530	2.6307
28	A	467.6571	1.2374
29	A	507.7110	1.3969
30	A	519.0212	10.9143
31	A	541.0907	9.0755
32	A	556.0081	28.8639
33	A	581.2619	9.8646
34	A	628.9395	12.5879
35	A	639.3767	10.7088
36	A	651.1903	3.0361
37	A	681.5901	3.0024
38	A	736.4827	5.3175
39	A	750.6254	25.9726
40	A	803.3980	1.8456
41	A	823.1853	15.9318
42	A	847.4730	59.6203
43	A	892.2328	12.6721
44	A	896.3054	13.7718
45	A	937.6868	6.0574
46	A	945.5366	0.5732
47	A	962.1576	1.6287
48	A	983.9552	37.2461
49	A	998.8576	153.8892
50	A	1023.3502	20.2772
51	A	1031.9488	14.3107
52	A	1037.9374	9.0771
53	A	1053.1811	85.3990
54	A	1060.4909	42.3988
55	A	1078.7402	82.3510
56	A	1088.5998	41.9323
57	A	1111.0751	665.7135
58	A	1129.6306	95.5639
59	A	1136.6914	195.6217
60	A	1145.5018	10.9857
61	A	1151.3587	25.4143
62	A	1164.7968	38.8470
63	A	1168.3954	21.3963
64	A	1185.2438	0.7422
65	A	1186.6054	30.3959
66	A	1189.4297	36.4625
67	A	1208.1347	28.0966
68	A	1218.6969	7.9872
69	A	1221.1198	31.3064
70	A	1242.2879	33.3558
71	A	1246.7140	13.5657
72	A	1249.9800	15.4815
73	A	1272.1559	10.8683
74	A	1298.1715	313.0908
75	A	1305.2321	28.7387
76	A	1331.1891	35.0384
77	A	1342.0440	6.0436
78	A	1347.1477	8.9845
79	A	1359.5169	20.9982
80	A	1364.7286	14.8105
81	A	1381.2051	6.8664
82	A	1401.0002	20.9257
83	A	1411.8787	9.5397
84	A	1419.6851	10.9581
85	A	1426.7616	154.3554
86	A	1431.4384	20.4006
87	A	1444.9892	22.7483
88	A	1452.6420	22.5529
89	A	1460.7374	24.7067
90	A	1477.0130	16.7896
91	A	1500.2496	8.2136
92	A	1504.4263	2.2332
93	A	1514.2901	2.7221
94	A	1521.2535	5.4563
95	A	1533.3547	3.4072
96	A	1534.8598	37.4110
97	A	1545.5736	6.2102
98	A	1570.6949	63.1676
99	A	1639.2353	17.1906
100	A	1678.9492	98.8857
101	A	2958.6647	39.9822
102	A	2979.3203	12.5164
103	A	2996.8054	35.6479
104	A	3008.2985	62.5720
105	A	3015.7643	72.2933
106	A	3025.5791	58.7037
107	A	3042.2120	31.1912
108	A	3061.2138	59.4944
109	A	3076.7743	26.0887
110	A	3084.6350	42.9410
111	A	3103.2403	34.2915
112	A	3132.4318	26.6957
113	A	3146.4453	23.7839
114	A	3157.9321	28.1296
115	A	3181.7618	13.7254
116	A	3207.7535	6.0556
117	A	3222.8900	8.0443
118	A	3227.4130	11.5234
119	A	3720.5531	37.7807
120	A	3739.8322	33.9560
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

IT IS A CAPITAL MISTAKE TO THEORIZE BEFORE ONE HAS DATA. INSENSIBLY ONE BEGINS TO TWIST FACTS TO SUIT THEORIES RATHER THAN THEORIES TO SUIT FACTS. -- SHERLOCK HOLMES