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	-1110.14334043 Hartree
ZPE	0.348162 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-1109.774978 Hartree
Enthalpy	-1109.774034 Hartree
Free Energy	-1109.845080 Hartree
Cv	78.117 cal/mol-K
Entropy	149.529 cal/mol-K
Dipole Moment	2.1296 Debye
Server	batch (550471)
CPU time	25009.3 sec

Step	Energy
0	-1110.09312496
1	-1110.12988384
2	-1110.14037865
3	-1110.14195915
4	-1110.14271383
5	-1110.14316861
6	-1110.14329081
7	-1110.14331148
8	-1110.14332574
9	-1110.14333677
10	-1110.14333952
11	-1110.14334034
12	-1110.14334043
13	-1110.14334043
14	-1110.14334043
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	0.71925	0.02399159755
b	0.11537	0.00384832897
c	0.10975	0.00366086594

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	16.4550	0.5447
2	A	31.6132	0.1561
3	A	42.1885	0.0149
4	A	80.0367	0.7488
5	A	85.7420	1.4840
6	A	93.8347	4.9766
7	A	113.0833	0.7721
8	A	139.2985	1.4846
9	A	157.6388	0.3571
10	A	161.9661	0.2210
11	A	189.8981	7.7926
12	A	204.4232	4.7150
13	A	215.0853	4.7801
14	A	230.2328	6.9940
15	A	262.4409	7.8334
16	A	268.2692	7.1603
17	A	285.0654	5.7607
18	A	313.7437	1.4664
19	A	329.0407	2.3949
20	A	347.8635	5.3887
21	A	382.6539	2.5909
22	A	406.5525	5.1984
23	A	421.3609	79.4198
24	A	425.7691	21.6002
25	A	430.4893	5.1773
26	A	458.2349	4.0499
27	A	465.5872	7.0343
28	A	485.9143	56.8738
29	A	501.2775	90.6356
30	A	512.3454	13.5423
31	A	539.4151	9.8547
32	A	575.0573	5.1352
33	A	613.0293	6.4636
34	A	631.6858	25.9871
35	A	647.7471	5.5401
36	A	669.8916	6.2603
37	A	696.1201	25.6471
38	A	737.2018	1.6699
39	A	798.1649	5.5962
40	A	811.4991	3.0151
41	A	824.0014	15.2998
42	A	848.9823	68.0658
43	A	874.4244	38.5364
44	A	891.5249	18.9968
45	A	931.1137	13.5972
46	A	938.1697	7.2385
47	A	961.8865	1.4158
48	A	983.4853	21.7820
49	A	993.8657	41.2814
50	A	1001.0238	35.1469
51	A	1011.5854	142.7358
52	A	1033.7838	5.2091
53	A	1050.4063	63.3106
54	A	1061.8693	113.4286
55	A	1076.0563	5.7725
56	A	1078.6406	77.7151
57	A	1097.2696	246.5582
58	A	1119.4469	388.0022
59	A	1136.2842	62.5572
60	A	1145.6225	5.3008
61	A	1146.6077	26.3086
62	A	1162.2568	137.4024
63	A	1168.6572	14.5548
64	A	1178.2449	56.1899
65	A	1185.0780	0.7470
66	A	1189.3948	2.9027
67	A	1208.1188	35.5566
68	A	1218.5161	8.3964
69	A	1223.9688	34.8882
70	A	1242.8188	39.4919
71	A	1246.9486	6.1682
72	A	1260.2882	10.9445
73	A	1273.2283	75.1885
74	A	1298.6800	300.2511
75	A	1313.1694	16.8681
76	A	1333.8637	17.2510
77	A	1341.4081	11.2482
78	A	1348.1644	6.5041
79	A	1355.1490	12.0854
80	A	1365.3505	14.5513
81	A	1390.5551	35.8786
82	A	1398.3753	16.0782
83	A	1405.6995	35.2618
84	A	1422.0110	26.2014
85	A	1427.1209	2.9559
86	A	1432.4780	42.7152
87	A	1436.6631	78.1868
88	A	1455.0209	7.1095
89	A	1460.6736	67.5708
90	A	1476.6574	16.8918
91	A	1499.0100	0.5715
92	A	1500.1499	8.0018
93	A	1513.8019	3.3121
94	A	1521.0775	5.4952
95	A	1532.4420	3.4000
96	A	1534.6671	37.5083
97	A	1540.0516	6.2277
98	A	1570.7608	62.6814
99	A	1639.0749	17.2508
100	A	1678.9089	100.3312
101	A	2961.1123	44.4536
102	A	3008.9011	8.3611
103	A	3015.7797	39.3794
104	A	3020.0917	63.4007
105	A	3025.8272	58.9735
106	A	3028.6500	26.7280
107	A	3043.2030	19.4615
108	A	3054.4251	62.0109
109	A	3059.8585	57.8004
110	A	3085.0256	42.6172
111	A	3090.7872	36.3053
112	A	3128.9880	29.3657
113	A	3151.1106	25.8443
114	A	3158.2509	27.9320
115	A	3181.8109	13.5515
116	A	3207.7504	6.1215
117	A	3222.8377	8.1029
118	A	3227.5705	11.3598
119	A	3695.6987	48.1145
120	A	3725.2080	41.5449
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

THE REASON MAN'S BEST FRIEND IS A DOG IS BECAUSE HE WAGS HIS TAIL INSTEAD OF HIS TONGUE.