WebMO Job Summary

Quantity	Value
Route	#N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry	C14H14O2
Symmetry	C2
Basis	6-311+G(2d,p)
RM062X Energy	-692.263294659 Hartree
ZPE	0.248200 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-692.001140 Hartree
Enthalpy	-692.000196 Hartree
Free Energy	-692.056103 Hartree
Cv	54.096 cal/mol-K
Entropy	117.667 cal/mol-K
Dipole Moment	0.7887 Debye
Server	batch (126900)
CPU time	51281.1 sec

Step	Energy
0	-692.207552349
1	-692.249820107
2	-692.262636551
3	-692.263151378
4	-692.263229356
5	-692.263288699
6	-692.263292516
7	-692.263291378
8	-692.263294659
9	-692.263294659
10	-692.263294659
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	2.43859	0.08134260669
b	0.19134	0.00638241540
c	0.18071	0.00602783676

Atom	Symbol	Charge
1	C	-0.283058
2	O	-0.295008
3	C	-0.146910
4	C	-0.184187
5	C	-0.437306
6	C	1.021189
7	C	-0.822675
8	C	0.146197
9	H	0.123679
10	H	0.131200
11	C	1.021189
12	C	-0.822675
13	C	0.146197
14	C	-0.146910
15	C	-0.184187
16	C	-0.437306
17	H	0.132594
18	H	0.128729
19	O	-0.295008
20	C	-0.283058
21	H	0.165030
22	H	0.160373
23	H	0.160153
24	H	0.123679
25	H	0.131200
26	H	0.132594
27	H	0.128729
28	H	0.165030
29	H	0.160373
30	H	0.160153

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	33.8309	2.9179
2	A	59.4632	0.6219
3	B	63.8279	0.6833
4	B	88.4774	0.3668
5	A	100.5579	3.5981
6	B	163.5416	0.8066
7	A	208.2973	0.6840
8	A	236.6599	1.0830
9	A	268.2581	0.0239
10	B	277.6608	0.6760
11	B	289.5426	4.1953
12	A	309.5267	1.7592
13	B	414.3707	0.0064
14	A	427.8338	0.0340
15	B	431.5143	0.8120
16	A	435.2857	0.0009
17	B	460.8785	2.5388
18	A	509.3800	4.1232
19	A	541.6405	21.2183
20	B	563.0224	20.6439
21	B	567.9109	25.4909
22	A	646.1050	1.1079
23	B	657.6934	2.3162
24	A	677.6164	0.0003
25	A	742.8384	1.0392
26	B	762.5820	0.8744
27	B	814.6300	24.3140
28	A	834.3601	20.9417
29	B	837.2017	0.3022
30	A	848.0020	13.5409
31	A	851.3303	68.3903
32	B	872.4422	11.5527
33	A	962.3506	0.0675
34	B	971.7376	0.3706
35	A	987.0739	0.1461
36	B	987.1175	0.2015
37	B	1021.4199	4.0341
38	A	1036.2000	0.0321
39	B	1064.4592	4.4590
40	A	1110.4188	6.5714
41	B	1112.2886	84.8196
42	A	1140.9604	1.0657
43	B	1142.8289	16.3311
44	A	1180.3562	2.0574
45	B	1180.3579	0.3262
46	B	1203.1813	61.0689
47	A	1209.9246	0.1846
48	B	1216.3133	28.7556
49	A	1217.0715	1.0483
50	B	1283.6925	189.5999
51	A	1298.6244	1.0770
52	A	1318.2678	0.7261
53	B	1319.8283	453.7573
54	A	1336.1890	0.0654
55	B	1341.7443	77.0830
56	A	1356.5101	1.7279
57	B	1452.0606	6.1846
58	A	1478.2621	0.0300
59	B	1480.2627	27.8954
60	A	1482.2412	0.0771
61	B	1507.3727	4.5316
62	A	1507.3903	16.5194
63	B	1514.1477	68.6049
64	A	1514.9935	0.9172
65	B	1553.2958	399.1099
66	A	1583.9664	0.2468
67	B	1638.0953	20.0789
68	A	1656.0037	0.5246
69	B	1691.5243	140.8385
70	A	1691.5600	0.3571
71	B	3036.8468	93.5558
72	A	3037.0193	3.3507
73	B	3103.4274	3.8582
74	A	3103.4401	44.4483
75	B	3163.7967	34.0012
76	A	3163.8287	0.3267
77	B	3182.0152	14.4553
78	A	3182.3432	0.7626
79	A	3186.0362	0.0204
80	B	3186.9101	3.2101
81	B	3201.2850	3.0969
82	A	3201.7187	0.2993
83	B	3225.9019	10.2639
84	A	3226.0738	0.2015
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

MY DESCRIPTION OF EXPERIENCE IS NOT WHAT HAPPENS TO A MAN. EXPERIENCE IS WHAT A MAN DOES WITH WHAT HAPPENS TO HIM. - CHUCK KNOX, SEATTLE SEAHAWKS, 1985