WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C₁₅H₂₂O₂
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-735.305995943 Hartree
ZPE	0.341483 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-734.946563 Hartree
Enthalpy	-734.945619 Hartree
Free Energy	-735.009241 Hartree
C_v	70.719 cal/mol-K
Entropy	133.902 cal/mol-K
Dipole Moment	3.3089 Debye
Server	batch (321264)
CPU time	6469.9 sec

Geometry Sequence Energies

Step	Energy
0	-735.240071401
1	-735.281555231
2	-735.268759732
3	-735.282687826
4	-735.302961637
5	-735.304369164
6	-735.305583941
7	-735.305906133
8	-735.305986886
9	-735.305995319
10	-735.305995943
11	-735.305995943
12	-735.305995943
Animation speed
Loop

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	0.54321	0.01811953522
b	0.37697	0.01257436570
c	0.24693	0.00823669820

Partial Charges

Atom	Symbol	Charge
1	C	0.013420
2	C	-0.427968
3	H	0.154210
4	H	0.154210
5	H	0.125261
6	C	-0.438031
7	H	0.137264
8	H	0.141003
9	H	0.148736
10	C	-0.438031
11	H	0.137264
12	H	0.148736
13	H	0.141003
14	C	0.175436
15	C	-0.279584
16	C	0.192721
17	C	-0.275264
18	C	0.075933
19	C	0.224277
20	O	-0.654400
21	H	0.443709
22	C	0.198727
23	O	-0.473688
24	H	0.126064
25	H	0.133998
26	C	0.017484
27	C	-0.460202
28	H	0.146651
29	H	0.146651
30	H	0.144818
31	C	-0.438680
32	H	0.141191
33	H	0.140827
34	H	0.148412
35	C	-0.438680
36	H	0.141191
37	H	0.148412
38	H	0.140827
39	H	0.136094

Vibrational Modes

Mode	Symmetry	Frequency (cm^-1)	IR (Raman) Intensity	Actions
1	A"	26.7642	0.0091
2	A"	37.1711	0.0265
3	A"	81.9599	0.8891
4	A"	85.4669	0.0275
5	A'	139.0788	0.0844
6	A"	155.0720	0.8553
7	A'	189.5285	3.1207
8	A"	210.0820	0.9309
9	A"	238.9855	0.0892
10	A"	253.3146	0.3641
11	A'	259.8706	0.9991
12	A'	266.6435	0.0180
13	A'	278.2798	0.1199
14	A'	291.6423	0.7640
15	A"	306.3395	1.4183
16	A'	323.7166	0.3750
17	A"	330.4176	0.0818
18	A"	339.3112	0.0314
19	A'	349.1297	2.0227
20	A"	356.1911	0.2356
21	A'	361.5897	3.0155
22	A"	374.2389	0.0621
23	A"	400.6024	0.0946
24	A'	413.8273	1.1226
25	A'	420.7210	0.7488
26	A"	451.8669	0.1975
27	A'	485.3312	0.4538
28	A'	521.8015	2.6301
29	A'	540.9055	9.5513
30	A"	561.5197	1.9283
31	A'	587.1045	6.6983
32	A"	649.6860	2.5354
33	A'	721.5764	24.7281
34	A'	747.8209	18.6963
35	A"	761.5134	8.6716
36	A"	805.5491	92.7367
37	A'	810.5418	6.5540
38	A'	838.8254	10.7492
39	A"	903.8243	7.8058
40	A'	923.3102	1.6456
41	A"	934.2313	0.2343
42	A"	936.8792	0.7102
43	A'	946.9763	1.7344
44	A'	947.7819	2.1485
45	A"	954.0994	2.3771
46	A"	972.5412	0.0905
47	A"	975.8037	0.5034
48	A'	979.0859	15.8242
49	A"	1021.8324	0.4155
50	A'	1056.7491	1.0189
51	A"	1060.6193	0.3099
52	A"	1061.3869	0.0520
53	A'	1067.9140	1.1785
54	A'	1166.6982	8.8816
55	A'	1210.8856	63.7582
56	A"	1236.9771	5.3318
57	A"	1239.1214	3.0076
58	A'	1239.7424	15.6800
59	A'	1250.2869	4.0429
60	A'	1262.7603	81.7577
61	A'	1290.8898	35.0205
62	A'	1320.3011	39.3775
63	A'	1335.0017	15.0865
64	A'	1355.7430	71.0857
65	A'	1418.9000	15.7851
66	A"	1425.4632	1.6739
67	A"	1425.9615	6.0079
68	A'	1430.7571	21.2013
69	A'	1433.2050	7.2072
70	A'	1444.5196	22.7798
71	A'	1457.6318	2.1923
72	A'	1463.2114	4.3524
73	A'	1484.8033	95.1855
74	A'	1505.8961	200.3807
75	A"	1511.0386	0.0081
76	A'	1513.2560	3.1537
77	A"	1513.6423	0.0050
78	A"	1515.7869	0.2257
79	A"	1517.6301	0.0001
80	A'	1521.6204	16.9050
81	A'	1533.8880	10.9985
82	A'	1535.3325	5.1389
83	A"	1537.9406	7.0841
84	A"	1539.3508	2.5639
85	A'	1545.7124	12.9577
86	A'	1549.0555	10.4842
87	A'	1647.5960	19.1083
88	A'	1665.3714	30.3956
89	A'	1731.2824	336.7773
90	A'	2969.7599	110.7714
91	A"	3041.8928	25.1012
92	A'	3042.9802	28.2303
93	A"	3044.2770	27.0185
94	A'	3047.1290	14.3573
95	A'	3050.6575	20.4446
96	A'	3057.6289	47.9499
97	A"	3107.5025	2.9428
98	A"	3109.4724	4.9228
99	A'	3109.5597	11.8761
100	A'	3113.3730	60.0004
101	A"	3113.7175	13.3140
102	A'	3117.9482	98.1757
103	A"	3118.7963	27.9859
104	A"	3119.2174	14.0814
105	A'	3120.5839	33.5329
106	A'	3121.2396	42.8485
107	A'	3130.0694	45.9219
108	A"	3159.5710	21.6419
109	A'	3176.5867	12.7870
110	A'	3231.7301	9.6946
111	A'	3295.6975	276.9044
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm^-1)

Quote

IF I AM NOT FOR MYSELF, WHO WILL BE? BUT IF I AM ONLY FOR MYSELF, WHAT AM I? THOUGH A SEEKER SINCE MY BIRTH, HERE IS ALL I'VE LEARNED ON EARTH, THIS IS THE GIST OF WHAT I KNOW: GIVE ADVICE AND BUY A FOE. PRESSED FOR RULES AND VERITIES, ALL I RECOLLECT ARE THESE: FEED A COLD TO STARVE A FEVER, ARGUE WITH NO TRUE-BELIEVER. THINK-TOO-LONG IS NEVER-ACT, SCRATCH A MYTH AND FIND A FACT. STITCH IN TIME SAVES TWENTY STITCHES, GIVE THE RICH TO PLEASE THEM, RICHES. GIVE TO LOVE YOU HEARTH AND HALL, BUT DO NOT GIVE ADVICE AT ALL. -- HILLEL