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	-467.114568512 Hartree
ZPE	0.266008 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-466.837503 Hartree
Enthalpy	-466.836558 Hartree
Free Energy	-466.883321 Hartree
Cv	45.702 cal/mol-K
Entropy	98.419 cal/mol-K
Dipole Moment	1.4445 Debye
Server	batch (569417)
CPU time	8208.8 sec

Step	Energy
0	-467.106018516
1	-467.114058367
2	-467.114376674
3	-467.114441798
4	-467.114526772
5	-467.114542584
6	-467.114554036
7	-467.114562705
8	-467.114568046
9	-467.114568453
10	-467.114568512
11	-467.114568512
12	-467.114568512
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	1.38986	0.04636073934
b	1.15671	0.03858369246
c	1.08321	0.03613199636

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	125.2064	0.8073
2	A	186.5652	0.6963
3	A	212.3357	0.1485
4	A	218.5941	0.5317
5	A	231.9950	0.1225
6	A	246.7612	1.1393
7	A	262.7721	100.2580
8	A	264.4635	3.8114
9	A	282.9826	4.6435
10	A	336.2572	4.4078
11	A	386.3032	0.8905
12	A	398.8288	0.9734
13	A	419.2193	3.8225
14	A	433.8297	0.4016
15	A	489.5875	1.6196
16	A	530.0829	1.5286
17	A	582.6560	0.3729
18	A	628.5461	0.1158
19	A	651.6261	4.8423
20	A	727.3637	1.0020
21	A	797.8561	3.1074
22	A	855.2147	0.6711
23	A	864.5785	6.3315
24	A	879.9795	1.1953
25	A	924.4060	6.0016
26	A	936.3694	4.0844
27	A	957.3038	1.8247
28	A	966.6114	0.9574
29	A	972.9603	1.5641
30	A	984.6949	5.7741
31	A	1013.7267	0.5429
32	A	1034.9075	19.0676
33	A	1047.7216	0.5719
34	A	1104.2451	44.1836
35	A	1118.0752	3.7103
36	A	1137.5264	30.6470
37	A	1162.4613	1.1946
38	A	1177.4226	4.3030
39	A	1202.2385	2.9475
40	A	1228.0299	3.2341
41	A	1235.5274	1.1871
42	A	1249.6345	7.1442
43	A	1259.4730	30.5563
44	A	1274.9155	1.1262
45	A	1294.4829	1.3584
46	A	1312.4174	0.3670
47	A	1328.1359	6.5582
48	A	1344.3349	2.2180
49	A	1356.3685	1.1818
50	A	1372.5775	15.5624
51	A	1432.1384	2.3359
52	A	1436.3774	2.7483
53	A	1445.5947	0.8323
54	A	1457.4221	9.7878
55	A	1512.0156	0.4004
56	A	1514.1455	1.5273
57	A	1520.6379	1.4273
58	A	1525.1920	7.5724
59	A	1529.4741	5.6094
60	A	1535.4329	0.2030
61	A	1541.6887	0.3297
62	A	1551.9185	8.3618
63	A	1559.0892	3.7570
64	A	2997.2259	50.8362
65	A	3041.1602	16.8230
66	A	3044.4038	24.2218
67	A	3049.5417	52.8439
68	A	3057.8477	32.9319
69	A	3058.7225	34.0013
70	A	3067.1848	45.0663
71	A	3086.0224	34.2028
72	A	3090.4052	14.5175
73	A	3092.1952	7.0795
74	A	3098.4126	42.4567
75	A	3101.7970	23.3235
76	A	3102.9346	34.6265
77	A	3109.0122	88.1482
78	A	3136.5703	12.9995
79	A	3140.7547	37.4953
80	A	3179.4903	8.6163
81	A	3739.0967	13.4266
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

You never know when you're making a memory. -- Rickie Lee Jones