WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C13H18O2
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-656.704410555 Hartree
ZPE	0.285976 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-656.402766 Hartree
Enthalpy	-656.401822 Hartree
Free Energy	-656.462948 Hartree
Cv	58.526 cal/mol-K
Entropy	128.651 cal/mol-K
Dipole Moment	1.5678 Debye
Server	batch (114095)
CPU time	11072.3 sec

Geometry Sequence Energies

Step	Energy
0	-656.576649269
1	-656.656222233
2	-656.651321312
3	-656.660376234
4	-656.688252388
5	-656.690438239
6	-656.694519636
7	-656.693703764
8	-656.695633739
9	-656.693342964
10	-656.696217064
11	-656.697635861
12	-656.699251693
13	-656.701117195
14	-656.702161040
15	-656.702196020
16	-656.701936951
17	-656.702815094
18	-656.703359106
19	-656.703926935
20	-656.704153584
21	-656.704341300
22	-656.704399594
23	-656.704403253
24	-656.704408844
25	-656.704410239
26	-656.704410566
27	-656.704410599
28	-656.704410555
29	-656.704410555
30	-656.704410555
Animation speed
Loop	None Loop Cycle

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.237427
2	C	-0.436592
3	H	0.150585
4	H	0.172691
5	H	0.151907
6	C	0.155011
7	C	-0.186261
8	C	-0.181258
9	C	0.178363
10	C	-0.187813
11	C	-0.179815
12	H	0.152009
13	H	0.126432
14	C	-0.344730
15	C	-0.064549
16	C	-0.440798
17	H	0.142414
18	H	0.138956
19	H	0.139721
20	C	-0.446012
21	H	0.140155
22	H	0.134907
23	H	0.155867
24	H	0.126749
25	H	0.140046
26	H	0.135378
27	H	0.123658
28	H	0.125961
29	C	0.589492
30	O	-0.569862
31	H	0.407074
32	O	-0.469194
33	H	0.156937

Vibrational Modes

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	28.6634	0.0963
2	A	37.8782	1.3091
3	A	48.7114	0.6878
4	A	56.3217	0.4051
5	A	68.2630	0.1893
6	A	112.0060	0.1509
7	A	156.5772	0.1335
8	A	196.7154	0.3917
9	A	224.1776	0.3152
10	A	229.0752	0.3704
11	A	244.7743	0.1783
12	A	253.1918	0.7888
13	A	297.7052	0.9088
14	A	315.5134	0.4219
15	A	345.0719	1.0992
16	A	381.7645	0.5067
17	A	406.6465	0.1746
18	A	420.7671	0.0362
19	A	423.0635	1.5571
20	A	445.3249	7.3914
21	A	556.8292	4.4078
22	A	566.2626	27.4397
23	A	630.9090	35.0920
24	A	653.0712	40.4545
25	A	666.6212	27.9492
26	A	723.0107	41.8003
27	A	748.5360	15.1829
28	A	807.3822	6.3083
29	A	818.3813	13.9131
30	A	838.9103	0.2228
31	A	858.7096	4.7721
32	A	859.4963	1.6432
33	A	871.8626	17.0235
34	A	900.9236	1.6077
35	A	940.8217	2.3939
36	A	958.9873	0.7246
37	A	964.2772	0.0628
38	A	976.1919	0.0621
39	A	978.7952	0.2079
40	A	1014.6754	3.0022
41	A	1041.7371	4.4508
42	A	1092.2020	33.6707
43	A	1104.7752	15.6853
44	A	1115.5921	21.0483
45	A	1145.4150	3.2478
46	A	1158.1698	14.2915
47	A	1180.3381	206.6172
48	A	1202.3130	11.9134
49	A	1218.6696	15.7502
50	A	1226.4341	8.7780
51	A	1236.8453	3.2143
52	A	1259.2485	2.1224
53	A	1297.4775	3.9023
54	A	1325.3402	2.8989
55	A	1331.3909	4.0269
56	A	1360.5290	1.8379
57	A	1376.3165	0.5625
58	A	1387.4752	1.6387
59	A	1390.6714	2.4026
60	A	1416.9803	50.4527
61	A	1429.6191	4.7140
62	A	1436.5264	7.3418
63	A	1449.0080	4.3606
64	A	1470.6713	10.2789
65	A	1511.5780	0.7397
66	A	1518.9044	1.1397
67	A	1521.2723	3.8141
68	A	1526.1868	1.1408
69	A	1526.5933	9.3980
70	A	1534.2604	3.7082
71	A	1539.4790	8.7976
72	A	1561.1310	22.2181
73	A	1628.4766	0.0081
74	A	1671.1195	0.5901
75	A	1835.4286	230.4367
76	A	3017.1019	6.6772
77	A	3028.5743	28.0297
78	A	3035.5639	35.0317
79	A	3041.9305	37.5665
80	A	3062.4258	27.9386
81	A	3067.7054	20.1203
82	A	3083.0849	9.3289
83	A	3097.9333	8.2656
84	A	3104.0685	56.1749
85	A	3109.2427	49.7852
86	A	3124.0064	35.9418
87	A	3130.3318	29.5851
88	A	3151.9207	13.6146
89	A	3170.4217	13.9017
90	A	3178.6757	16.2332
91	A	3188.3258	21.1614
92	A	3203.8351	5.0420
93	A	3678.9230	45.6228
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

Quote