WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) OPT FREQ
Method	B3LYP
Stoichiometry	C17H17O2(1-)
Symmetry	C1
Basis	6-311+G(2d,p)
RB3LYP Energy	-808.760095614 Hartree
ZPE	0.290870 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-808.451698 Hartree
Enthalpy	-808.450754 Hartree
Free Energy	-808.517305 Hartree
Cv	67.194 cal/mol-K
Entropy	140.068 cal/mol-K
Dipole Moment	4.2385 Debye
Server	class (386927)
CPU time	117132.1 sec

Step	Energy (au)
0	-808.746671154
1	-808.755064641
2	-808.755921748
3	-808.758173095
4	-808.758818325
5	-808.759617411
6	-808.759714708
7	-808.759236620
8	-808.759877575
9	-808.759872514
10	-808.759713570
11	-808.760058593
12	-808.760030576
13	-808.760085601
14	-808.760057147
15	-808.760092730
16	-808.760092317
17	-808.760094970
18	-808.760095368
19	-808.760095286
20	-808.760095522
21	-808.760095593
22	-808.760095614
23	-808.760095614
24	-808.760095614
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	0.41470	0.01383290303
b	0.28973	0.00966435253
c	0.20535	0.00684973869

Atom	Symbol	Charge
1	C	0.240749
2	O	-0.777443
3	C	0.828454
4	C	-0.583744
5	C	-0.176413
6	C	-0.159485
7	C	-0.342664
8	C	-0.040542
9	H	0.128844
10	H	0.053245
11	H	0.048836
12	H	0.050065
13	H	0.066714
14	C	0.837264
15	C	0.012499
16	C	-0.394113
17	C	-0.058128
18	C	-0.468682
19	C	-0.368263
20	H	0.059992
21	H	0.051770
22	H	0.049087
23	H	0.054226
24	H	0.136513
25	C	-0.098107
26	C	-0.334234
27	C	0.415757
28	C	-0.587510
29	H	0.120609
30	H	0.125127
31	H	0.126516
32	O	-0.477035
33	H	0.101062
34	H	0.189672
35	H	0.113207
36	H	0.056154

				Show all
Mode	Symmetry	Frequency (cm-1)	IR Intensity	Actions
1	A	18.0294	0.0912
2	A	35.8919	0.3038
3	A	37.5808	4.7135
4	A	44.6471	0.4912
5	A	61.6452	4.2358
6	A	79.1699	2.2936
7	A	97.9508	0.1488
8	A	132.2345	5.0027
9	A	162.8750	0.6308
10	A	193.9122	21.5502
11	A	204.8405	2.9218
12	A	223.6749	3.1636
13	A	260.1975	2.2724
14	A	282.0583	6.7045
15	A	338.6050	7.1927
16	A	360.4340	15.1256
17	A	415.0997	4.2172
18	A	417.6078	5.3479
19	A	422.4511	0.2586
20	A	481.3930	2.7696
21	A	488.0230	1.8319
22	A	507.3750	3.3095
23	A	523.3414	10.2462
24	A	580.1303	36.2139
25	A	631.1193	9.8444
26	A	634.5874	0.2537
27	A	636.8931	3.5176
28	A	655.9803	14.3518
29	A	704.2180	24.5993
30	A	709.4444	13.0950
31	A	713.5146	71.5767
32	A	743.1422	8.7116
33	A	748.8395	17.6352
34	A	777.0165	12.7234
35	A	830.8463	9.1383
36	A	847.2396	0.0448
37	A	852.9819	1.6344
38	A	865.1337	18.1874
39	A	903.3461	9.8315
40	A	913.4540	2.8823
41	A	942.3738	24.5259
42	A	951.2710	14.8728
43	A	965.6381	0.1078
44	A	971.6835	0.8792
45	A	974.9539	14.7750
46	A	997.3880	2.6036
47	A	1010.6515	1.8529
48	A	1014.6713	3.6057
49	A	1016.2967	0.7764
50	A	1041.4212	21.0564
51	A	1044.8927	14.4189
52	A	1063.4541	4.0434
53	A	1074.0785	34.3821
54	A	1078.8205	8.0823
55	A	1086.6690	5.0414
56	A	1122.2577	8.2205
57	A	1141.6768	9.0722
58	A	1155.8415	6.1564
59	A	1165.6641	0.8887
60	A	1168.0595	3.0253
61	A	1170.3836	32.4927
62	A	1183.8328	18.9811
63	A	1187.5246	116.4611
64	A	1191.4340	12.8390
65	A	1271.0040	95.0870
66	A	1304.5819	5.4671
67	A	1312.5746	0.7954
68	A	1323.7577	7.8399
69	A	1333.0571	3.3330
70	A	1343.9527	3.1206
71	A	1369.1488	17.9043
72	A	1384.3085	70.3090
73	A	1437.7477	18.7639
74	A	1466.6478	1.8944
75	A	1467.3171	14.0148
76	A	1471.2941	9.2439
77	A	1477.7341	8.5878
78	A	1480.1268	12.4329
79	A	1505.7292	21.7528
80	A	1512.7258	10.2731
81	A	1604.8370	0.5099
82	A	1610.2202	0.7395
83	A	1618.9890	27.3800
84	A	1624.1860	10.5514
85	A	1743.2083	211.5466
86	A	2942.3053	157.3843
87	A	3008.4209	21.8717
88	A	3013.9566	25.0956
89	A	3021.4086	18.0951
90	A	3075.1707	26.4393
91	A	3078.0891	18.8004
92	A	3117.2378	27.1244
93	A	3123.4645	5.4166
94	A	3124.5167	3.8617
95	A	3133.1306	20.9600
96	A	3134.3468	64.4557
97	A	3152.5732	94.8805
98	A	3154.5604	43.9139
99	A	3163.0531	7.2756
100	A	3166.3352	32.3104
101	A	3171.3749	39.1046
102	A	3176.2296	21.2621
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

THE WISE MAN HAS THE POWER TO REASON AWAY WHAT A FOOL BELIEVES. - DOOBIE BROTHERS