WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) OPT FREQ
Method	B3LYP
Stoichiometry	C17H16O
Symmetry	C1
Basis	6-311+G(2d,p)
RB3LYP Energy	-732.870075358 Hartree
ZPE	0.278692 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-732.575076 Hartree
Enthalpy	-732.574132 Hartree
Free Energy	-732.637988 Hartree
Cv	62.018 cal/mol-K
Entropy	134.398 cal/mol-K
Dipole Moment	2.9545 Debye
Server	class (381211)
CPU time	90829 sec

Step	Energy (au)
0	-732.831359106
1	-732.841886975
2	-732.754714019
3	-732.853519527
4	-732.859169439
5	-732.862736352
6	-732.865565034
7	-732.868218804
8	-732.868487423
9	-732.869363293
10	-732.869792419
11	-732.869906414
12	-732.870007781
13	-732.870031154
14	-732.870050399
15	-732.870064353
16	-732.870072326
17	-732.870074412
18	-732.870074995
19	-732.870075147
20	-732.870075273
21	-732.870075358
22	-732.870075358
23	-732.870075358
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	0.44089	0.01470650739
b	0.32999	0.01100728158
c	0.20565	0.00685974562

Atom	Symbol	Charge
1	C	-0.588715
2	C	0.488062
3	C	-0.517047
4	C	0.036136
5	C	0.590010
6	C	0.996043
7	C	-0.372059
8	C	-0.150704
9	C	-0.150693
10	C	-0.250239
11	C	-0.598308
12	H	0.103439
13	H	0.082644
14	H	0.083406
15	H	0.084224
16	H	0.109434
17	C	0.623774
18	C	-0.319315
19	C	-0.232390
20	C	-0.069688
21	C	-0.246030
22	C	-0.580246
23	H	0.099929
24	H	0.085813
25	H	0.084928
26	H	0.084973
27	H	0.092185
28	H	0.126633
29	H	0.145331
30	H	0.150837
31	O	-0.416438
32	H	0.146270
33	H	0.147251
34	H	0.130549

				Show all
Mode	Symmetry	Frequency (cm-1)	IR Intensity	Actions
1	A	25.6637	3.1929
2	A	32.1785	2.3299
3	A	45.7884	0.1550
4	A	54.0349	0.4185
5	A	64.5327	1.0637
6	A	68.9845	0.5848
7	A	105.8085	1.0550
8	A	113.7860	1.1268
9	A	179.1173	1.0169
10	A	222.3387	2.7545
11	A	234.7106	1.3663
12	A	274.9218	1.8388
13	A	292.8276	2.0932
14	A	319.6378	2.5022
15	A	415.2924	0.1068
16	A	418.8868	0.0352
17	A	436.6750	6.8863
18	A	460.5480	1.1335
19	A	475.2045	3.1680
20	A	478.6689	2.3897
21	A	565.2300	18.7549
22	A	621.2258	3.1313
23	A	629.2210	2.6632
24	A	635.7905	0.5489
25	A	644.0120	11.5215
26	A	663.2881	2.7482
27	A	711.5794	37.9844
28	A	716.1975	45.2050
29	A	736.7377	0.5758
30	A	768.1375	29.5408
31	A	787.0382	22.3318
32	A	802.7518	8.9678
33	A	844.2265	1.9570
34	A	856.3762	0.3234
35	A	860.7623	0.1032
36	A	904.5823	8.3277
37	A	922.5689	3.2045
38	A	937.1474	1.1925
39	A	951.4719	3.5782
40	A	956.8699	17.5064
41	A	984.2029	0.5612
42	A	985.8882	0.2602
43	A	999.5781	0.0166
44	A	1002.3728	0.2059
45	A	1018.7851	0.1071
46	A	1020.1783	0.2001
47	A	1042.8128	12.5721
48	A	1049.9929	2.0100
49	A	1052.5774	6.1579
50	A	1100.4124	7.0430
51	A	1101.3963	4.8032
52	A	1113.5135	0.2111
53	A	1174.9338	103.4114
54	A	1180.7283	3.3056
55	A	1183.1069	0.1204
56	A	1183.5545	0.0091
57	A	1204.4173	0.3489
58	A	1208.6490	0.8581
59	A	1221.7065	8.2082
60	A	1269.9109	8.6173
61	A	1304.6697	2.5806
62	A	1314.2125	0.1003
63	A	1338.3071	31.3624
64	A	1358.3599	1.2859
65	A	1360.8289	0.6768
66	A	1386.6353	43.1808
67	A	1393.9439	21.0804
68	A	1444.6310	9.3804
69	A	1465.5588	15.8330
70	A	1476.8345	2.1269
71	A	1477.7310	14.8189
72	A	1480.3085	6.9295
73	A	1527.8602	5.2539
74	A	1530.1339	13.4238
75	A	1611.7916	1.6670
76	A	1612.3959	0.6529
77	A	1635.9745	5.8747
78	A	1639.0847	2.4310
79	A	1676.4266	0.3677
80	A	1777.4444	154.0265
81	A	2970.0895	25.6637
82	A	3027.3483	2.9392
83	A	3067.8130	7.4441
84	A	3082.4285	8.3159
85	A	3135.3607	11.3467
86	A	3157.9631	2.4320
87	A	3158.2439	1.5353
88	A	3164.2700	1.1277
89	A	3165.5650	3.6020
90	A	3169.7409	10.9962
91	A	3173.3240	11.8693
92	A	3176.6011	11.9418
93	A	3178.9871	22.6147
94	A	3182.1546	16.9339
95	A	3187.1152	13.2220
96	A	3187.8324	11.4694
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

THE MOLECULE ALSO HAS A BODY. WHEN THIS BODY IS HIT, THE MOLECULE FEELS HURT ALL OVER -- A. KITAIGORODSKI