WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C10H18O
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-467.114888376 Hartree
ZPE	0.266053 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-466.837758 Hartree
Enthalpy	-466.836813 Hartree
Free Energy	-466.883678 Hartree
Cv	45.713 cal/mol-K
Entropy	98.634 cal/mol-K
Dipole Moment	1.4039 Debye
Server	batch (569418)
CPU time	8160.3 sec

Step	Energy
0	-467.106659464
1	-467.114435339
2	-467.114769618
3	-467.114844500
4	-467.114868356
5	-467.114877734
6	-467.114882099
7	-467.114885553
8	-467.114887800
9	-467.114888202
10	-467.114888376
11	-467.114888376
12	-467.114888376
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	1.47364	0.04915533932
b	1.10737	0.03693788721
c	1.03913	0.03466164582

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	112.3576	0.3473
2	A	186.0779	0.0329
3	A	220.1525	3.6346
4	A	222.1224	1.8075
5	A	227.5883	0.3296
6	A	232.9184	1.5444
7	A	252.8523	0.5945
8	A	269.8492	91.5767
9	A	313.5202	9.7939
10	A	335.4272	4.3780
11	A	358.8435	0.6715
12	A	391.5877	0.8655
13	A	430.8143	0.3183
14	A	458.9579	3.5385
15	A	497.5946	0.1509
16	A	524.0216	3.9219
17	A	580.9556	0.8139
18	A	596.0694	0.4134
19	A	647.9566	1.5345
20	A	750.6570	0.6049
21	A	777.6567	4.2133
22	A	841.1746	5.1846
23	A	849.0315	1.2963
24	A	895.6494	0.2038
25	A	931.8022	0.4683
26	A	951.4921	3.1686
27	A	958.6871	12.5652
28	A	962.2233	1.3799
29	A	967.3287	0.2257
30	A	992.5590	3.8508
31	A	1017.4081	4.1074
32	A	1039.6103	8.2047
33	A	1058.8937	20.0749
34	A	1091.5310	36.4258
35	A	1115.0286	6.7407
36	A	1136.3711	28.1148
37	A	1165.2780	10.8815
38	A	1176.0891	1.4032
39	A	1202.9756	1.7139
40	A	1222.8471	14.2291
41	A	1234.0560	2.1564
42	A	1253.0072	2.3621
43	A	1269.7992	6.4886
44	A	1283.0808	17.0542
45	A	1291.9019	1.5963
46	A	1319.0582	0.8927
47	A	1333.3004	7.5424
48	A	1347.5121	1.9823
49	A	1353.7239	0.8890
50	A	1381.6489	12.7011
51	A	1430.9938	5.2821
52	A	1434.8124	3.0285
53	A	1444.5864	2.6977
54	A	1455.5566	4.6434
55	A	1511.0491	0.0379
56	A	1515.5657	1.3050
57	A	1523.3348	2.8334
58	A	1526.5335	9.3092
59	A	1528.3997	1.2823
60	A	1535.9627	1.5823
61	A	1539.5186	1.5675
62	A	1549.5085	7.2468
63	A	1554.9773	4.3351
64	A	3008.2891	44.6158
65	A	3039.9898	23.6277
66	A	3043.7260	11.3476
67	A	3050.4824	56.9568
68	A	3058.1398	26.0218
69	A	3061.5344	26.5434
70	A	3072.9047	38.1381
71	A	3083.1376	50.4526
72	A	3094.2766	0.4916
73	A	3095.7481	25.5510
74	A	3101.3410	36.4887
75	A	3101.8161	62.2243
76	A	3102.5960	45.0102
77	A	3113.8305	17.4587
78	A	3138.5990	16.8283
79	A	3139.3959	44.4397
80	A	3146.5042	25.0670
81	A	3749.5176	14.2445
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

CHEMISTRY BEGAN BY SAYING IT WOULD CHANGE THE BASER METALS INTO GOLD. BY NOT DOING THAT IT HAS DONE MUCH GREATER THINGS. -- RALPH WALDO EMERSON