WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C7H16O
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-351.609073232 Hartree
ZPE	0.222444 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-351.375946 Hartree
Enthalpy	-351.375002 Hartree
Free Energy	-351.421783 Hartree
Cv	39.273 cal/mol-K
Entropy	98.460 cal/mol-K
Dipole Moment	1.3573 Debye
Server	batch (390607)
CPU time	1037.6 sec

Geometry Sequence Energies

Step	Energy
0	-351.591218185
1	-351.607001483
2	-351.608813843
3	-351.609010866
4	-351.609057431
5	-351.609073122
6	-351.609073232
7	-351.609073232
8	-351.609073232
Animation speed
Loop	None Loop Cycle

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.447754
2	C	-0.264200
3	C	0.308236
4	C	-0.265243
5	C	-0.251889
6	C	-0.443706
7	H	0.142888
8	H	0.139827
9	H	0.138165
10	H	0.146382
11	H	0.134683
12	H	0.126779
13	H	0.111300
14	C	-0.457667
15	H	0.158035
16	H	0.156882
17	H	0.136036
18	O	-0.637003
19	H	0.381559
20	H	0.130143
21	H	0.115458
22	H	0.138663
23	H	0.145530
24	H	0.156896

Vibrational Modes

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	79.3590	0.1246
2	A	96.3265	0.0199
3	A	113.6474	0.0463
4	A	147.2552	0.4545
5	A	207.3827	0.5631
6	A	236.3293	3.0355
7	A	253.2834	3.1261
8	A	291.8829	0.8165
9	A	318.7070	10.7748
10	A	327.0564	40.0291
11	A	357.7127	79.2052
12	A	370.4825	3.6322
13	A	417.1473	1.3080
14	A	455.4200	8.1817
15	A	597.6079	4.5805
16	A	755.2622	2.7768
17	A	757.6068	1.1861
18	A	794.9137	1.4174
19	A	867.4956	4.0063
20	A	893.7569	3.8106
21	A	936.1798	10.9076
22	A	955.8302	19.6218
23	A	1005.9238	21.6618
24	A	1014.4651	2.6176
25	A	1053.7901	0.8267
26	A	1074.1404	1.9646
27	A	1109.1131	1.9836
28	A	1119.0781	3.1211
29	A	1168.5809	28.6694
30	A	1196.6738	35.9602
31	A	1230.3039	19.1796
32	A	1278.6595	8.5975
33	A	1308.2049	24.4784
34	A	1329.2423	6.1951
35	A	1346.8700	4.4781
36	A	1388.9307	1.4056
37	A	1408.3252	11.7712
38	A	1417.7639	3.5907
39	A	1436.4080	3.6753
40	A	1441.4491	0.1604
41	A	1452.6941	12.9248
42	A	1501.8789	0.2528
43	A	1516.0006	1.2680
44	A	1517.7162	1.1778
45	A	1525.8532	2.7925
46	A	1527.1412	3.7840
47	A	1529.5379	4.3384
48	A	1540.2645	4.2703
49	A	1542.5344	5.9450
50	A	1547.3996	2.1541
51	A	2996.2263	13.6313
52	A	3013.4329	51.4982
53	A	3038.9698	34.4631
54	A	3044.5531	6.7495
55	A	3052.0979	24.0277
56	A	3056.7012	28.7145
57	A	3059.3994	22.2752
58	A	3066.3012	24.5705
59	A	3084.0586	2.2382
60	A	3108.4688	68.6442
61	A	3110.3666	45.1368
62	A	3117.5701	41.3729
63	A	3133.4409	32.8914
64	A	3136.3785	21.8115
65	A	3146.0825	26.3734
66	A	3718.0501	4.3046
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

Quote