WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C₁₁H₁₆O
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-504.022935001 Hartree
ZPE	0.247143 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-503.763615 Hartree
Enthalpy	-503.762670 Hartree
Free Energy	-503.812954 Hartree
C_v	48.006 cal/mol-K
Entropy	105.831 cal/mol-K
Dipole Moment	1.4423 Debye
Server	batch (390455)
CPU time	1575.8 sec

Geometry Sequence Energies

Step	Energy
0	-504.000708735
1	-504.020026504
2	-504.022086503
3	-504.022910154
4	-504.022930381
5	-504.022932541
6	-504.022935001
7	-504.022935001
8	-504.022935001
Animation speed
Loop

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	1.17946	0.03934255077
b	0.89152	0.02973790622
c	0.57488	0.01917593270

Partial Charges

Atom	Symbol	Charge
1	C	-0.215074
2	O	-0.509215
3	C	0.316493
4	C	0.124791
5	C	-0.206707
6	C	-0.129467
7	C	-0.138406
8	C	-0.193304
9	H	0.128012
10	H	0.125392
11	H	0.121745
12	H	0.126902
13	C	0.036347
14	C	-0.457213
15	H	0.143008
16	H	0.143008
17	H	0.139892
18	C	-0.448302
19	H	0.164595
20	H	0.130809
21	H	0.137792
22	C	-0.448302
23	H	0.164595
24	H	0.137792
25	H	0.130809
26	H	0.168157
27	H	0.152926
28	H	0.152926

Vibrational Modes

Mode	Symmetry	Frequency (cm^-1)	IR (Raman) Intensity	Actions
1	A"	66.5484	0.8834
2	A"	95.3531	3.2661
3	A"	112.3193	0.4514
4	A'	189.3290	0.7732
5	A"	209.7824	0.1416
6	A"	243.7089	0.1778
7	A'	256.1052	0.4884
8	A'	288.0125	0.3957
9	A"	295.5352	0.6769
10	A'	304.3386	0.3966
11	A"	342.1026	0.3486
12	A"	351.1717	0.0325
13	A'	357.7735	1.2811
14	A'	401.6741	1.0387
15	A"	406.6794	0.0058
16	A"	510.8812	2.6658
17	A'	522.7897	3.0865
18	A'	535.9828	0.4852
19	A"	578.9818	0.4831
20	A'	601.6021	2.9673
21	A'	696.8601	2.0756
22	A"	756.3513	0.0250
23	A"	766.4893	50.0529
24	A'	802.7951	11.2549
25	A'	853.9262	1.0427
26	A"	859.3651	1.4713
27	A"	932.7164	0.5806
28	A"	942.9091	1.4014
29	A'	943.2497	2.1529
30	A"	970.0697	0.0318
31	A"	973.9438	0.0927
32	A'	1052.2713	0.6758
33	A"	1065.3073	0.0435
34	A'	1069.8968	36.9342
35	A'	1087.3825	16.5282
36	A'	1123.9497	38.8105
37	A'	1169.1468	9.0495
38	A"	1184.9782	0.7451
39	A'	1201.6358	0.5828
40	A'	1219.6932	11.0362
41	A"	1237.4215	3.7080
42	A'	1240.9058	7.3424
43	A'	1281.6233	180.7674
44	A'	1291.3678	35.2274
45	A'	1331.2230	17.9982
46	A'	1348.0268	4.1001
47	A"	1418.5010	5.7276
48	A'	1424.9529	1.4497
49	A'	1455.7813	6.9205
50	A'	1486.9470	46.2554
51	A'	1507.8833	0.7793
52	A"	1509.7376	0.3099
53	A'	1521.8782	26.9796
54	A"	1522.9554	4.6075
55	A"	1527.9431	0.1106
56	A'	1529.4953	28.0940
57	A'	1535.8247	23.3395
58	A"	1543.0172	3.4691
59	A'	1548.7141	9.0534
60	A'	1559.4812	8.3710
61	A'	1639.1249	7.3938
62	A'	1656.6127	21.1619
63	A'	3026.1515	61.2386
64	A'	3042.8809	17.8812
65	A"	3044.1412	35.1679
66	A'	3051.5716	41.4655
67	A"	3085.6449	39.4274
68	A"	3101.7929	13.3752
69	A'	3103.2701	15.5668
70	A'	3114.2141	74.6150
71	A"	3114.8546	40.9459
72	A'	3153.4559	24.1971
73	A"	3162.2304	0.0259
74	A'	3164.5419	23.4883
75	A'	3185.5672	3.4147
76	A'	3202.7923	28.7999
77	A'	3231.8201	22.5526
78	A'	3235.1644	5.0046
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm^-1)

Quote

WE TEND TO MEET ANY NEW SITUATION BY REORGANIZING. IT CAN BE A WONDERFUL METHOD FOR CREATING THE ILLUSION OF PROGRESS WHILE PRODUCING CONFUSION, INEFFICIENCY, AND DEMORALIZATION. -- PETRONIUS ARBITER, 210 B.C.