WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C18H20O
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-773.193065778 Hartree
ZPE	0.338001 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-772.839334 Hartree
Enthalpy	-772.838390 Hartree
Free Energy	-772.900158 Hartree
Cv	63.925 cal/mol-K
Entropy	130.002 cal/mol-K
Dipole Moment	1.2057 Debye
Server	batch (391015)
CPU time	11532.1 sec

Step	Energy
0	-773.150392992
1	-773.189149782
2	-773.192563860
3	-773.192764038
4	-773.192881474
5	-773.192990467
6	-773.193034031
7	-773.193054983
8	-773.193061128
9	-773.193064227
10	-773.193065204
11	-773.193065778
12	-773.193065778
13	-773.193065778
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	0.92085	0.03071624971
b	0.16253	0.00542141724
c	0.15034	0.00501480261

Atom	Symbol	Charge
1	C	-0.261445
2	C	-0.180934
3	C	-0.262448
4	C	-0.278912
5	C	0.127787
6	C	-0.288209
7	H	0.149637
8	H	0.132091
9	O	-0.543696
10	C	0.381375
11	C	-0.179430
12	C	-0.131942
13	C	-0.134307
14	C	-0.139036
15	C	-0.191359
16	H	0.133571
17	H	0.127944
18	H	0.124121
19	H	0.128691
20	H	0.132919
21	H	0.130743
22	H	0.132307
23	H	0.148516
24	H	0.152594
25	H	0.138047
26	H	0.116507
27	C	0.186142
28	C	-0.186616
29	C	-0.131021
30	C	-0.130894
31	C	-0.126970
32	C	-0.196378
33	H	0.120749
34	H	0.126424
35	H	0.126411
36	H	0.127398
37	H	0.129910
38	H	0.150811
39	H	0.138900

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	22.0042	0.0400
2	A	28.0851	0.0128
3	A	49.2244	0.0248
4	A	57.3543	0.4263
5	A	102.4814	0.2920
6	A	122.5241	0.0729
7	A	157.1778	0.8041
8	A	196.4411	0.7275
9	A	239.2015	0.1616
10	A	248.9029	0.3057
11	A	293.7469	0.3499
12	A	320.6176	1.4310
13	A	341.3683	0.3567
14	A	373.2040	2.5346
15	A	417.9448	0.0111
16	A	424.0666	0.0161
17	A	451.8386	0.5391
18	A	480.4131	0.6080
19	A	481.9390	0.9576
20	A	520.6898	3.4247
21	A	541.5290	6.5615
22	A	583.8177	4.6638
23	A	624.6931	0.8850
24	A	629.6379	0.7959
25	A	635.5156	0.0603
26	A	685.7238	0.7630
27	A	702.9574	10.0469
28	A	716.6628	24.0567
29	A	765.0830	56.3833
30	A	773.7789	22.6022
31	A	788.9773	0.9340
32	A	797.9524	5.9537
33	A	829.6186	0.2338
34	A	841.8426	1.1048
35	A	851.3741	2.2027
36	A	859.5386	0.0047
37	A	891.5777	5.1112
38	A	892.8617	5.5230
39	A	910.2327	2.2944
40	A	938.6785	0.0534
41	A	952.8607	2.6148
42	A	956.0233	0.1500
43	A	965.2920	0.0654
44	A	980.7063	0.1797
45	A	990.0610	49.1463
46	A	992.6403	0.1946
47	A	1013.3421	1.2293
48	A	1017.0079	5.6943
49	A	1020.3192	24.0939
50	A	1050.7552	16.0368
51	A	1057.5775	21.9900
52	A	1062.0095	3.0402
53	A	1082.5287	0.2403
54	A	1096.2426	1.1170
55	A	1105.7540	1.0201
56	A	1115.2076	5.2021
57	A	1146.8275	24.4126
58	A	1187.4476	4.6910
59	A	1188.9156	3.3774
60	A	1192.3439	0.0315
61	A	1207.2758	18.9124
62	A	1217.0644	0.1402
63	A	1223.0946	3.0542
64	A	1227.1963	1.5791
65	A	1255.8388	20.9387
66	A	1282.6393	335.0051
67	A	1307.5804	1.0722
68	A	1323.4685	15.2313
69	A	1343.4396	12.9933
70	A	1347.4810	16.4547
71	A	1367.0683	1.4249
72	A	1368.6179	4.2646
73	A	1370.4425	10.2217
74	A	1377.3652	1.7117
75	A	1389.6195	0.5556
76	A	1399.0770	16.7707
77	A	1407.4559	5.2407
78	A	1414.4440	12.3935
79	A	1428.0607	15.8896
80	A	1502.1140	6.3561
81	A	1502.6045	1.4866
82	A	1504.4270	1.2228
83	A	1513.8214	4.0691
84	A	1516.4736	7.2338
85	A	1529.0502	6.4278
86	A	1544.8822	128.6176
87	A	1546.7903	9.9955
88	A	1642.3675	24.5575
89	A	1642.6231	1.5267
90	A	1663.2833	95.2757
91	A	1664.5847	7.4956
92	A	3002.6896	18.4271
93	A	3032.3149	9.3760
94	A	3035.5443	5.8472
95	A	3051.0313	84.7795
96	A	3052.8799	25.0363
97	A	3056.0026	15.5594
98	A	3089.6399	54.7940
99	A	3091.1645	6.5829
100	A	3095.7515	10.3285
101	A	3100.0000	66.6006
102	A	3171.2460	9.5216
103	A	3178.6143	1.9980
104	A	3182.4639	3.9816
105	A	3188.0984	14.4721
106	A	3189.8133	16.2019
107	A	3196.2429	46.1797
108	A	3207.1061	41.2825
109	A	3207.3013	16.7154
110	A	3214.9255	13.2168
111	A	3227.1097	9.0277
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

IT IS IMPOSSIBLE TO MEDITATE ON TIME AND THE MYSTERY OF NATURE WITHOUT AN OVERWHELMING EMOTION AT THE LIMITATIONS OF HUMAN INTELLIGENCE. -- ALFRED NORTH WHITEHEAD