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	-809.093081602 Hartree
ZPE	0.310759 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-808.765944 Hartree
Enthalpy	-808.765000 Hartree
Free Energy	-808.827836 Hartree
Cv	65.003 cal/mol-K
Entropy	132.250 cal/mol-K
Dipole Moment	0.7205 Debye
Server	batch (255341)
CPU time	14309.6 sec

Step	Energy
0	-809.048284845
1	-809.088131480
2	-809.092509994
3	-809.092846359
4	-809.092986115
5	-809.093054906
6	-809.093073447
7	-809.093079206
8	-809.093080237
9	-809.093080456
10	-809.093080629
11	-809.093080824
12	-809.093081240
13	-809.093081602
14	-809.093081602
15	-809.093081602
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	0.47169	0.01573388481
b	0.36034	0.01201964861
c	0.25119	0.00837879651

Atom	Symbol	Charge
1	C	0.072899
2	C	0.040296
3	O	-0.514172
4	C	0.540081
5	O	-0.531221
6	C	-0.464263
7	H	0.154833
8	H	0.156678
9	H	0.161826
10	C	-0.456455
11	H	0.148353
12	H	0.155193
13	H	0.152470
14	C	0.150857
15	C	-0.155716
16	C	-0.131912
17	C	-0.125209
18	C	-0.132178
19	C	-0.186757
20	H	0.121026
21	H	0.128283
22	H	0.128357
23	H	0.130187
24	H	0.143605
25	H	0.127992
26	H	0.130901
27	C	0.146887
28	C	-0.169257
29	C	-0.130176
30	C	-0.127081
31	C	-0.132063
32	C	-0.177142
33	H	0.141847
34	H	0.126780
35	H	0.126492
36	H	0.127474
37	H	0.120287

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	16.4817	0.1547
2	A	43.8388	0.1384
3	A	49.1325	0.0151
4	A	51.7597	0.1799
5	A	83.9542	0.4917
6	A	105.9976	0.7594
7	A	181.9763	0.5884
8	A	199.5925	2.4887
9	A	208.0426	0.8950
10	A	233.4262	0.3440
11	A	245.1466	0.2596
12	A	269.9900	0.1111
13	A	293.8669	0.4932
14	A	318.2774	1.4240
15	A	349.7742	0.3165
16	A	412.0070	0.3942
17	A	416.2129	0.0309
18	A	419.5644	0.5093
19	A	443.5371	0.0700
20	A	506.5096	7.7553
21	A	509.7456	2.4985
22	A	551.3750	5.0034
23	A	575.8660	12.5479
24	A	631.8543	0.2099
25	A	633.1222	0.2583
26	A	645.8181	1.7594
27	A	660.7924	3.9666
28	A	710.6022	21.5465
29	A	713.4853	9.7607
30	A	737.9558	29.1053
31	A	752.0570	43.5396
32	A	778.2996	15.0184
33	A	815.8991	10.1048
34	A	839.9775	0.4927
35	A	858.3929	0.0518
36	A	862.4528	0.1042
37	A	885.4070	8.7145
38	A	903.5361	41.6409
39	A	923.8619	0.4918
40	A	931.9299	1.8640
41	A	936.6644	2.7628
42	A	965.6972	0.1185
43	A	968.4679	0.0669
44	A	979.0505	1.9147
45	A	986.5290	5.1932
46	A	993.6884	0.5291
47	A	996.7959	1.7973
48	A	1016.7930	2.0447
49	A	1018.5645	0.8896
50	A	1019.1006	1.1049
51	A	1054.3523	17.4593
52	A	1059.3972	15.9639
53	A	1072.5790	18.5463
54	A	1082.2479	194.1235
55	A	1116.4339	7.0803
56	A	1119.0866	37.8495
57	A	1192.0823	0.7717
58	A	1192.7772	0.1253
59	A	1197.8789	53.1749
60	A	1210.2353	2.4002
61	A	1211.0161	3.0409
62	A	1227.4495	1.4120
63	A	1240.3853	24.2774
64	A	1246.0154	151.0592
65	A	1284.7242	66.9398
66	A	1295.3231	59.1965
67	A	1321.1521	4.3577
68	A	1342.7419	3.7265
69	A	1357.0594	17.1024
70	A	1365.0042	0.1231
71	A	1366.4792	1.8298
72	A	1401.1275	6.3106
73	A	1422.4501	25.5783
74	A	1431.6983	11.4444
75	A	1440.0095	21.0596
76	A	1501.1476	11.9483
77	A	1503.3444	6.2622
78	A	1507.1516	0.8691
79	A	1508.4862	0.2875
80	A	1525.8468	2.6395
81	A	1530.1786	4.2693
82	A	1546.1310	7.5413
83	A	1547.7085	7.5094
84	A	1646.3545	0.5783
85	A	1647.2090	0.8088
86	A	1665.6019	2.5651
87	A	1667.1304	1.3905
88	A	2997.2686	29.0700
89	A	3029.0072	50.4090
90	A	3063.4379	16.2695
91	A	3071.9442	8.9987
92	A	3136.9383	7.6782
93	A	3137.9475	22.7841
94	A	3147.0445	30.1987
95	A	3153.5293	26.7841
96	A	3169.7632	8.6012
97	A	3174.4875	6.8871
98	A	3182.7399	1.4476
99	A	3183.8651	1.5492
100	A	3193.8445	26.0099
101	A	3194.9386	32.3728
102	A	3206.6202	23.2214
103	A	3207.3124	36.2390
104	A	3228.4148	2.0886
105	A	3229.2827	8.7406
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

BE NOT THE FIRST BY WHOM THE NEW ARE TRIED, NOR YET THE THE LAST TO LAY THE OLD ASIDE. -- ALEXANDER POPE