WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C20H16O3
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-997.428400484 Hartree
ZPE	0.311897 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-997.098699 Hartree
Enthalpy	-997.097755 Hartree
Free Energy	-997.164590 Hartree
Cv	71.335 cal/mol-K
Entropy	140.667 cal/mol-K
Dipole Moment	3.9338 Debye
Server	batch (250252)
CPU time	13534.1 sec

Step	Energy
0	-997.428400484
1	-997.428400484
2	-997.428400484
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	0.57698	0.01924598116
b	0.17060	0.00569060346
c	0.16125	0.00537872104

Atom	Symbol	Charge
1	C	-0.205187
2	C	0.170496
3	C	-0.152176
4	C	-0.133404
5	C	-0.126859
6	C	-0.126646
7	C	-0.194686
8	H	0.118671
9	H	0.130537
10	H	0.131160
11	H	0.132786
12	H	0.136059
13	C	-0.115977
14	C	-0.119781
15	C	-0.198471
16	C	-0.222875
17	C	-0.238786
18	C	0.646278
19	O	-0.455359
20	C	0.638043
21	O	-0.435538
22	O	-0.424973
23	H	0.188028
24	H	0.174478
25	H	0.160671
26	C	0.120235
27	C	-0.176759
28	C	-0.128102
29	C	-0.125380
30	C	-0.124815
31	C	-0.168075
32	H	0.133896
33	H	0.134891
34	H	0.133507
35	H	0.136131
36	H	0.141585
37	H	0.144234
38	H	0.143835
39	H	0.158326

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	9.3990	0.1120
2	A	42.0011	0.1756
3	A	45.3276	0.1946
4	A	68.6675	0.7775
5	A	76.5925	0.7695
6	A	79.8098	1.0395
7	A	120.8570	0.1975
8	A	148.7525	4.0361
9	A	176.3863	1.2513
10	A	190.8826	0.7104
11	A	213.8017	0.1796
12	A	229.2614	0.4529
13	A	271.1015	0.1446
14	A	313.7765	4.0566
15	A	339.8904	0.8380
16	A	376.1402	6.4379
17	A	415.7475	2.5243
18	A	419.5541	0.2023
19	A	420.4628	1.4982
20	A	467.0789	1.2881
21	A	488.8154	9.0166
22	A	518.7405	7.4346
23	A	549.9486	1.9271
24	A	562.3516	5.4549
25	A	573.5577	6.2895
26	A	629.1294	3.9999
27	A	634.0362	0.1523
28	A	634.2855	0.6704
29	A	650.1005	4.9565
30	A	693.2665	3.3408
31	A	702.5532	5.1566
32	A	714.9419	6.8113
33	A	719.0946	51.7730
34	A	730.1574	19.1676
35	A	752.4424	20.7277
36	A	769.4930	19.1066
37	A	774.2457	34.0645
38	A	805.6190	2.2327
39	A	812.6844	21.4869
40	A	859.3488	0.0419
41	A	861.2160	1.7822
42	A	873.5055	10.5369
43	A	904.6426	11.4441
44	A	926.2702	1.2855
45	A	932.5218	12.1292
46	A	942.7127	1.6713
47	A	944.1443	201.7336
48	A	967.2138	0.3002
49	A	972.2505	0.8780
50	A	977.9146	5.1411
51	A	995.5351	0.4183
52	A	998.6037	0.8321
53	A	1007.5298	10.3550
54	A	1013.8612	29.1976
55	A	1019.2857	0.7355
56	A	1020.5035	3.2213
57	A	1040.8549	60.7253
58	A	1060.5616	3.1418
59	A	1061.2477	5.2117
60	A	1101.7396	2.5855
61	A	1114.9400	1.9581
62	A	1116.6576	2.7285
63	A	1163.4633	24.9399
64	A	1193.7382	0.1441
65	A	1193.9594	0.3039
66	A	1197.9788	1.7216
67	A	1216.7780	14.0840
68	A	1217.7673	16.8069
69	A	1219.1806	25.4995
70	A	1230.5469	51.5081
71	A	1232.7633	22.6080
72	A	1249.4183	26.9379
73	A	1270.5870	13.7074
74	A	1285.5291	1.9776
75	A	1304.6472	8.9878
76	A	1324.3075	3.6682
77	A	1340.1636	5.7463
78	A	1352.4803	1.3247
79	A	1365.7626	2.2392
80	A	1366.1970	1.4601
81	A	1379.6865	2.6055
82	A	1383.9550	1.9767
83	A	1398.7980	13.9438
84	A	1432.0754	0.2759
85	A	1501.9456	9.0389
86	A	1502.6692	5.9150
87	A	1543.9589	11.0110
88	A	1546.7877	11.5849
89	A	1643.3973	0.8052
90	A	1645.1486	0.9167
91	A	1662.3013	2.7755
92	A	1665.4310	4.0565
93	A	1736.4481	2.4851
94	A	1877.6530	472.6337
95	A	1943.6996	77.2213
96	A	2985.2492	16.5313
97	A	3021.8566	8.5288
98	A	3038.3930	13.6351
99	A	3117.8542	11.3060
100	A	3163.9377	6.4453
101	A	3165.4098	12.2300
102	A	3181.6024	3.2154
103	A	3184.5386	1.6584
104	A	3185.9979	17.4082
105	A	3188.8487	1.1810
106	A	3194.4947	16.7984
107	A	3198.0457	17.8696
108	A	3204.3474	45.4618
109	A	3206.6990	26.4586
110	A	3212.4926	12.7274
111	A	3214.1565	14.7502
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

The number of Unix installations has grown to 10, with more expected. -- The Unix Programmer's Manual, 2nd Edition, June, 1972.