WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C17H18O2
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-809.099280601 Hartree
ZPE	0.310767 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-808.772091 Hartree
Enthalpy	-808.771147 Hartree
Free Energy	-808.833951 Hartree
Cv	65.013 cal/mol-K
Entropy	132.184 cal/mol-K
Dipole Moment	0.6160 Debye
Server	batch (255340)
CPU time	14610.9 sec

Step	Energy
0	-809.049850574
1	-809.088403386
2	-809.091767387
3	-809.092549342
4	-809.094036460
5	-809.096157654
6	-809.097600186
7	-809.098844176
8	-809.099174242
9	-809.099263442
10	-809.099272737
11	-809.099278223
12	-809.099280028
13	-809.099280206
14	-809.099280388
15	-809.099280533
16	-809.099280601
17	-809.099280601
18	-809.099280601
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	0.41402	0.01381022067
b	0.35756	0.01192691779
c	0.21386	0.00713360174

Atom	Symbol	Charge
1	C	0.068424
2	C	0.068417
3	O	-0.535842
4	C	0.545512
5	O	-0.535838
6	C	-0.452904
7	H	0.152245
8	H	0.153226
9	H	0.152741
10	C	-0.452904
11	H	0.152743
12	H	0.152241
13	H	0.153229
14	H	0.131443
15	C	0.134821
16	C	-0.174162
17	C	-0.132937
18	C	-0.126338
19	C	-0.134592
20	C	-0.177261
21	H	0.135162
22	H	0.130691
23	H	0.129104
24	H	0.130127
25	H	0.143289
26	H	0.131454
27	C	0.134826
28	C	-0.174148
29	C	-0.132941
30	C	-0.126337
31	C	-0.134587
32	C	-0.177276
33	H	0.135165
34	H	0.130692
35	H	0.129105
36	H	0.130127
37	H	0.143284

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	31.7581	0.8493
2	A	40.3723	0.0901
3	A	42.1727	0.4285
4	A	52.5281	0.0159
5	A	73.1824	0.1476
6	A	99.6455	0.3348
7	A	172.5843	1.2960
8	A	199.5771	0.1815
9	A	211.5746	0.0006
10	A	235.9069	0.2774
11	A	244.2617	0.2583
12	A	265.9507	0.0742
13	A	293.2551	0.0535
14	A	325.5588	1.1824
15	A	360.1035	0.7002
16	A	407.6808	0.2551
17	A	418.5898	1.2998
18	A	419.5778	1.2466
19	A	420.7309	0.4273
20	A	501.8419	8.8487
21	A	508.0181	0.5915
22	A	547.2695	19.8771
23	A	580.5592	1.4274
24	A	628.3451	0.4306
25	A	633.6397	0.4961
26	A	639.5075	0.5331
27	A	659.9142	10.6702
28	A	667.2747	3.2092
29	A	715.5280	35.9722
30	A	715.6325	7.2237
31	A	763.0061	6.1893
32	A	777.5044	58.3553
33	A	822.8863	10.0489
34	A	864.3918	0.2348
35	A	865.9141	0.0949
36	A	875.2319	2.0285
37	A	885.8484	8.2394
38	A	911.7912	59.1032
39	A	929.0350	0.0152
40	A	931.8975	0.8043
41	A	936.5230	4.4330
42	A	972.7793	0.0011
43	A	973.0594	0.0610
44	A	978.8250	0.2024
45	A	996.7380	0.5440
46	A	997.3978	0.0552
47	A	1015.2725	0.8172
48	A	1018.5893	1.3854
49	A	1018.7830	0.8228
50	A	1048.8958	25.9187
51	A	1048.9500	1.6791
52	A	1060.4255	28.1791
53	A	1062.6428	4.1379
54	A	1090.9129	158.6628
55	A	1112.2274	8.3822
56	A	1125.4093	57.8781
57	A	1192.6360	0.4084
58	A	1192.6628	0.1702
59	A	1206.1794	41.0258
60	A	1209.9011	0.3129
61	A	1209.9191	4.6252
62	A	1234.6081	4.8909
63	A	1237.9856	33.8267
64	A	1254.9278	34.0827
65	A	1266.1796	264.7289
66	A	1284.8982	33.7688
67	A	1336.9414	5.6579
68	A	1337.3228	0.0326
69	A	1361.1821	1.7515
70	A	1365.5316	1.2693
71	A	1366.4559	1.0196
72	A	1408.7918	6.9539
73	A	1408.9258	6.6301
74	A	1427.5017	24.4276
75	A	1439.6833	14.7025
76	A	1501.5813	10.2770
77	A	1502.5543	6.4343
78	A	1503.4128	0.0592
79	A	1508.8731	0.8163
80	A	1525.1123	0.6409
81	A	1526.2913	4.3033
82	A	1546.3409	8.3962
83	A	1547.3752	9.9116
84	A	1645.3327	0.0273
85	A	1645.8790	1.4663
86	A	1666.2935	4.8623
87	A	1666.4374	0.9156
88	A	2998.7274	4.0760
89	A	3013.6629	55.0666
90	A	3061.9356	13.1452
91	A	3066.6629	10.2053
92	A	3135.7332	0.1480
93	A	3140.8183	13.7804
94	A	3143.0820	42.7961
95	A	3143.4191	31.9605
96	A	3179.6417	1.3726
97	A	3179.6564	2.9865
98	A	3186.8776	1.1668
99	A	3186.8907	6.3495
100	A	3196.3273	63.9454
101	A	3196.3735	0.8647
102	A	3207.3575	12.5911
103	A	3207.5310	41.7316
104	A	3220.5498	2.4187
105	A	3220.6003	11.2799
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

In the race for quality, there is no finish line. -- David T. Kearns