WebMO Job Summary

Quantity	Value
Route	#N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry	C10H20O
Symmetry	C1
Basis	6-311+G(2d,p)
RM062X Energy	-468.26659188 Hartree
ZPE	0.288368 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-467.966033 Hartree
Enthalpy	-467.965089 Hartree
Free Energy	-468.015692 Hartree
Cv	48.710 cal/mol-K
Entropy	106.502 cal/mol-K
Dipole Moment	1.9085 Debye
Server	batch (127091)
CPU time	42554.5 sec

Step	Energy
0	-468.266512652
1	-468.266582147
2	-468.266592495
3	-468.266593815
4	-468.266594036
5	-468.266592231
6	-468.266591960
7	-468.266591657
8	-468.266591880
9	-468.266591880
10	-468.266591880
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	2.25781	0.07531243498
b	0.60214	0.02008522843
c	0.54722	0.01825329442

Atom	Symbol	Charge
1	C	-0.153273
2	C	-0.386241
3	C	-0.163641
4	C	-0.431547
5	C	-0.138643
6	C	-0.426924
7	H	0.158648
8	H	0.167197
9	O	-0.372576
10	H	0.255052
11	H	0.144932
12	H	0.158580
13	H	0.166793
14	H	0.146739
15	H	0.168552
16	C	0.459306
17	C	-0.582391
18	H	0.158252
19	H	0.166696
20	H	0.161412
21	C	-0.549504
22	H	0.152244
23	H	0.160950
24	H	0.159460
25	C	-0.533423
26	H	0.161736
27	H	0.164098
28	H	0.159172
29	H	0.149771
30	H	0.152607
31	H	0.165968

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	26.6833	0.0201
2	A	83.1338	0.9937
3	A	186.0833	0.0986
4	A	209.5152	1.2482
5	A	238.2409	2.8871
6	A	243.8381	1.8470
7	A	260.4373	0.0877
8	A	287.6209	0.5237
9	A	299.5863	33.0899
10	A	307.9193	22.6428
11	A	332.8025	18.4496
12	A	344.9992	9.5271
13	A	367.6718	20.4017
14	A	392.2044	0.2837
15	A	443.8881	0.2542
16	A	447.2747	2.4085
17	A	471.0128	0.0394
18	A	490.1303	2.3166
19	A	517.7069	1.0418
20	A	589.7095	0.9864
21	A	770.4433	1.2376
22	A	795.0695	0.1685
23	A	815.0156	1.0364
24	A	880.2803	6.1839
25	A	910.7178	5.5811
26	A	940.6455	0.3544
27	A	947.7951	0.7614
28	A	953.0389	0.9280
29	A	955.9659	0.1875
30	A	981.6079	2.1097
31	A	1011.5650	1.5275
32	A	1032.9577	0.5343
33	A	1048.2013	0.5894
34	A	1057.9067	1.5863
35	A	1080.3717	0.3466
36	A	1110.4118	97.4903
37	A	1122.6825	2.0282
38	A	1127.2371	67.1452
39	A	1168.9990	0.9896
40	A	1198.0244	1.0340
41	A	1237.2619	0.2467
42	A	1245.0278	8.2689
43	A	1261.6710	3.2039
44	A	1274.3730	1.6268
45	A	1297.7547	4.8983
46	A	1315.2074	6.8191
47	A	1328.1873	0.1777
48	A	1338.1183	0.3706
49	A	1345.1525	4.7613
50	A	1380.8259	0.2898
51	A	1387.6324	6.7429
52	A	1393.3847	7.3526
53	A	1400.1072	5.3343
54	A	1401.0231	6.0660
55	A	1404.0840	9.1211
56	A	1431.2669	26.7318
57	A	1434.7216	43.5892
58	A	1480.6336	0.3471
59	A	1483.3620	2.1813
60	A	1486.0311	3.8639
61	A	1489.8867	2.6466
62	A	1491.4895	3.4760
63	A	1497.4849	7.7990
64	A	1506.2712	0.9505
65	A	1512.3447	6.4165
66	A	1516.9210	6.6095
67	A	1526.5741	16.1047
68	A	2995.1784	12.5868
69	A	3016.8916	8.5176
70	A	3020.1777	28.6678
71	A	3036.8003	16.1701
72	A	3037.7084	14.6514
73	A	3042.2384	12.1435
74	A	3044.1285	4.5040
75	A	3050.0011	24.3038
76	A	3056.1985	46.4753
77	A	3088.6054	27.1291
78	A	3093.2154	26.6978
79	A	3100.1080	18.6061
80	A	3104.4274	8.1112
81	A	3106.0296	3.3327
82	A	3109.0324	44.0396
83	A	3112.3867	62.0105
84	A	3119.4349	10.9237
85	A	3124.0169	35.5657
86	A	3125.0000	13.8008
87	A	3881.3464	26.0550
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

IT CANNOT BE MY BEAUTY, FOR I HAVE NONE; AND IT CANNOT BE MY WIT, FOR HE HAS NOT ENOUGH TO KNOW THAT I HAVE ANY. -- CATHARINE SEDLEY, PUZZLED ABOUT WHY SHE WAS MISTRESS TO JAMES II