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	-1110.12401191 Hartree
ZPE	0.347134 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-1109.756069 Hartree
Enthalpy	-1109.755125 Hartree
Free Energy	-1109.828513 Hartree
Cv	78.993 cal/mol-K
Entropy	154.459 cal/mol-K
Dipole Moment	2.8503 Debye
Server	batch (526809)
CPU time	30885.9 sec

Step	Energy
0	-1110.07989914
1	-1110.11618761
2	-1110.12328258
3	-1110.12373625
4	-1110.12382829
5	-1110.12388497
6	-1110.12393361
7	-1110.12395129
8	-1110.12396614
9	-1110.12397505
10	-1110.12398504
11	-1110.12399319
12	-1110.12399954
13	-1110.12400650
14	-1110.12401030
15	-1110.12401134
16	-1110.12401162
17	-1110.12401186
18	-1110.12401191
19	-1110.12401191
20	-1110.12401191
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	0.50313	0.01678261032
b	0.13564	0.00452446339
c	0.12546	0.00418489514

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	8.5927	0.5184
2	A	27.6261	0.3705
3	A	40.0154	0.2049
4	A	68.3068	0.4336
5	A	77.8463	3.3793
6	A	87.0681	1.2526
7	A	111.2795	0.9859
8	A	127.5906	0.4863
9	A	141.6535	3.6873
10	A	155.4338	1.3714
11	A	184.2756	4.2049
12	A	189.9004	2.5359
13	A	194.4752	3.9215
14	A	219.8184	4.3810
15	A	228.9388	5.7875
16	A	233.6050	2.9634
17	A	267.5936	11.1167
18	A	297.1317	29.8658
19	A	308.6205	74.1877
20	A	320.5565	9.6824
21	A	334.7356	18.2412
22	A	355.5728	4.1636
23	A	383.3134	7.5646
24	A	425.2222	3.1150
25	A	443.0979	3.5065
26	A	445.5497	95.2849
27	A	457.7303	81.6332
28	A	467.0326	7.4399
29	A	493.4544	5.4110
30	A	513.3781	6.1455
31	A	546.7340	6.4581
32	A	581.2063	31.2826
33	A	599.9572	7.4777
34	A	618.1555	5.9850
35	A	650.1556	1.1168
36	A	667.5879	18.2098
37	A	723.1007	5.9906
38	A	737.4946	15.1000
39	A	748.9890	34.5813
40	A	784.0166	10.6235
41	A	825.3006	19.1023
42	A	847.0307	39.8987
43	A	869.8740	30.9380
44	A	909.8536	15.2710
45	A	912.1273	7.2703
46	A	937.6899	23.6220
47	A	946.8567	6.9250
48	A	973.9698	6.6481
49	A	978.8876	41.3515
50	A	1017.1499	19.6518
51	A	1023.2030	211.0350
52	A	1032.9614	12.5933
53	A	1056.1111	146.8548
54	A	1067.0089	111.2268
55	A	1078.2470	63.5120
56	A	1083.9100	45.4404
57	A	1096.1853	193.4564
58	A	1126.1097	56.4857
59	A	1132.6410	87.9407
60	A	1143.7191	21.4596
61	A	1149.0789	85.7713
62	A	1161.7077	108.8734
63	A	1176.0943	152.4866
64	A	1184.9296	0.7253
65	A	1187.0423	12.2465
66	A	1188.7831	4.5926
67	A	1207.2673	49.9674
68	A	1216.7152	8.4297
69	A	1218.2110	9.7558
70	A	1225.8901	19.6623
71	A	1243.4843	36.4871
72	A	1260.6649	35.9349
73	A	1282.9498	5.9822
74	A	1300.2812	335.5076
75	A	1317.4737	2.4212
76	A	1330.8416	14.4319
77	A	1343.9555	10.3906
78	A	1345.5764	17.2748
79	A	1359.8614	16.5774
80	A	1369.3840	12.2356
81	A	1374.9283	9.7487
82	A	1402.8585	10.2890
83	A	1405.2447	22.0395
84	A	1409.0540	116.9581
85	A	1422.8859	14.9952
86	A	1433.9940	11.6612
87	A	1453.6976	30.7879
88	A	1455.9409	11.9948
89	A	1459.8471	32.9185
90	A	1476.2605	12.2981
91	A	1499.9565	12.0111
92	A	1500.7776	1.5995
93	A	1514.7141	4.1589
94	A	1521.3848	5.5976
95	A	1534.4541	40.0064
96	A	1538.1578	5.1059
97	A	1542.9543	0.8687
98	A	1567.8755	74.6073
99	A	1636.8167	12.5209
100	A	1674.7696	102.4699
101	A	2991.4982	1.9359
102	A	2998.8152	46.7765
103	A	3007.2451	63.0270
104	A	3022.6938	59.4750
105	A	3026.5256	56.1418
106	A	3037.2097	59.3595
107	A	3050.4787	18.5715
108	A	3055.1601	60.8863
109	A	3069.1556	40.5827
110	A	3086.0742	41.9408
111	A	3089.7578	35.4373
112	A	3113.6305	36.3900
113	A	3154.2582	22.1427
114	A	3159.0891	27.0670
115	A	3178.7527	12.8214
116	A	3209.7008	5.3236
117	A	3225.6065	9.8749
118	A	3227.4208	9.1802
119	A	3709.4539	62.5867
120	A	3739.3693	23.7120
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

BLESSED ARE THOSE WHO NOUGHT EXPECT, FOR THEY SHALL NOT BE DISAPPOINTED.. WALCOT - ODE TO PITT