WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry	C13H18O2
Symmetry	C1
Basis	6-311+G(2d,p)
RB3LYP Energy	-656.909252532 Hartree
ZPE	0.283306 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-656.610159 Hartree
Enthalpy	-656.609215 Hartree
Free Energy	-656.671000 Hartree
Cv	58.983 cal/mol-K
Entropy	130.037 cal/mol-K
Dipole Moment	1.8020 Debye
Server	batch (413226)
CPU time	106941 sec

Step	Energy
0	-656.781945220
1	-656.859878424
2	-656.856283142
3	-656.864522330
4	-656.892867271
5	-656.896069750
6	-656.898461883
7	-656.897021242
8	-656.899910586
9	-656.898349275
10	-656.900761434
11	-656.902271295
12	-656.904450385
13	-656.906342960
14	-656.905629503
15	-656.907313931
16	-656.907524172
17	-656.908106175
18	-656.908481243
19	-656.908875438
20	-656.908783372
21	-656.909175124
22	-656.909232417
23	-656.909245317
24	-656.909248509
25	-656.909250835
26	-656.909251891
27	-656.909252431
28	-656.909252532
29	-656.909252532
30	-656.909252532
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	1.58179	0.05276283501
b	0.24060	0.00802555213
c	0.23533	0.00784976385

Atom	Symbol	Charge
1	C	-0.599360
2	C	0.530303
3	C	-1.034727
4	C	1.353739
5	C	-0.481944
6	C	-0.290152
7	C	0.829203
8	C	-0.435615
9	C	-0.520846
10	H	0.083284
11	H	0.115322
12	C	-0.000729
13	C	-0.526185
14	H	0.129378
15	H	0.154248
16	H	0.125291
17	C	0.359444
18	O	-0.385931
19	H	0.298886
20	O	-0.435152
21	H	0.090716
22	H	0.079867
23	H	0.082128
24	H	0.118253
25	H	0.117673
26	C	-0.528157
27	H	0.130848
28	H	0.116055
29	H	0.113553
30	H	0.059279
31	H	0.117380
32	H	0.118008
33	H	0.115941

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	22.3924	0.1030
2	A	34.5808	1.0291
3	A	43.6782	0.8878
4	A	54.9774	0.4639
5	A	59.4640	0.0064
6	A	102.1545	0.2049
7	A	163.1703	0.1040
8	A	214.6335	0.6233
9	A	223.0017	0.1729
10	A	226.4686	0.3649
11	A	232.1157	0.3047
12	A	252.4735	0.3479
13	A	297.7319	0.5049
14	A	306.3746	0.7957
15	A	352.6240	0.9963
16	A	379.9087	0.4563
17	A	405.9278	2.7610
18	A	418.7469	0.0154
19	A	420.9251	0.7382
20	A	471.8935	10.5297
21	A	509.3823	1.4303
22	A	589.4828	51.2024
23	A	616.8983	65.0303
24	A	640.8943	18.6456
25	A	663.1996	6.7827
26	A	710.2070	34.1323
27	A	755.8498	5.4718
28	A	793.5689	15.5264
29	A	820.6430	8.7717
30	A	834.9171	1.0721
31	A	848.0140	4.2622
32	A	850.8629	0.8009
33	A	868.3139	15.6222
34	A	893.9498	2.7863
35	A	932.0968	1.9151
36	A	950.6000	0.3720
37	A	965.6763	0.0413
38	A	967.7017	0.0767
39	A	982.7580	0.1102
40	A	1008.0393	2.1149
41	A	1041.2214	4.7271
42	A	1078.5820	69.2449
43	A	1094.2828	13.9127
44	A	1102.9735	25.6530
45	A	1131.2309	2.0711
46	A	1145.2985	62.5472
47	A	1157.2771	158.7361
48	A	1189.0293	9.6979
49	A	1205.9929	12.5603
50	A	1214.6262	4.0051
51	A	1227.4767	2.0822
52	A	1245.5893	0.8671
53	A	1279.1929	5.1243
54	A	1308.1207	2.3160
55	A	1315.7423	1.7196
56	A	1342.6017	0.7227
57	A	1361.1871	0.9505
58	A	1368.5543	0.6012
59	A	1373.6614	4.7597
60	A	1390.0189	41.5557
61	A	1402.7810	5.5901
62	A	1414.4923	11.0727
63	A	1422.7461	6.3012
64	A	1455.4123	8.5379
65	A	1483.1930	0.6580
66	A	1489.7718	1.1293
67	A	1491.7659	5.3352
68	A	1496.8268	3.7291
69	A	1500.0093	8.0408
70	A	1505.1461	4.4016
71	A	1510.9820	13.1633
72	A	1546.4682	25.5913
73	A	1608.7764	0.0402
74	A	1649.1898	1.3192
75	A	1796.4417	281.9847
76	A	2996.6606	3.5322
77	A	3010.4185	11.1959
78	A	3012.9510	43.3690
79	A	3019.4205	46.4083
80	A	3039.1272	25.0376
81	A	3046.9777	16.3477
82	A	3064.4936	6.7158
83	A	3068.9814	9.0619
84	A	3075.9633	58.5362
85	A	3081.2315	42.6445
86	A	3093.3628	35.1117
87	A	3101.1494	27.7429
88	A	3121.9654	12.4466
89	A	3148.4210	11.8425
90	A	3154.7553	11.9091
91	A	3165.5523	16.3960
92	A	3176.6212	3.4853
93	A	3746.0786	71.3362
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

NOTHING RESEMBLES A NEW PHENOMENON AS MUCH AS A MISTAKE. -- ENRICO FERMI (?)