WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C20H24
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-776.573271348 Hartree
ZPE	0.386165 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-776.168387 Hartree
Enthalpy	-776.167443 Hartree
Free Energy	-776.235055 Hartree
Cv	75.158 cal/mol-K
Entropy	142.301 cal/mol-K
Dipole Moment	0.4169 Debye
Server	default (2770081)
CPU time	26815.8 sec

Step	Energy
0	-776.518979720
1	-776.559429485
2	-776.566005435
3	-776.568996160
4	-776.570746582
5	-776.572630776
6	-776.573025594
7	-776.573163436
8	-776.573205845
9	-776.573243188
10	-776.573262441
11	-776.573268040
12	-776.573269687
13	-776.573269684
14	-776.573270195
15	-776.573270580
16	-776.573270974
17	-776.573271269
18	-776.573271348
19	-776.573271348
20	-776.573271348
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	0.44997	0.01500938359
b	0.26859	0.00895919803
c	0.20208	0.00674066324

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	13.8718	0.0430
2	A	18.9028	0.0001
3	A	43.8683	0.0151
4	A	65.1942	0.0224
5	A	90.5396	0.1847
6	A	114.4746	0.0084
7	A	172.1249	0.1388
8	A	196.2690	0.0046
9	A	215.8262	0.1860
10	A	225.4568	1.0074
11	A	232.0685	0.3314
12	A	255.2949	0.2355
13	A	265.4406	0.0571
14	A	270.1501	0.0005
15	A	274.6894	0.0785
16	A	280.6257	0.0037
17	A	291.3668	0.0510
18	A	328.7691	0.2253
19	A	355.3052	0.0158
20	A	416.1154	0.0383
21	A	416.2496	0.1097
22	A	418.5241	0.0934
23	A	441.4695	0.0002
24	A	447.0117	0.3926
25	A	469.4737	1.5276
26	A	514.9687	7.9056
27	A	542.1736	0.6330
28	A	600.9558	0.7405
29	A	629.0300	11.6143
30	A	634.3036	0.0021
31	A	639.0204	1.4249
32	A	643.3144	0.5340
33	A	691.4838	0.0847
34	A	713.8179	18.1556
35	A	715.5492	26.3619
36	A	746.8654	14.1124
37	A	764.3369	27.8656
38	A	812.7629	3.8324
39	A	837.0445	2.2064
40	A	858.4935	0.1178
41	A	858.8607	0.0357
42	A	870.7238	0.1789
43	A	911.6548	1.7584
44	A	921.1789	0.9868
45	A	924.1693	1.9833
46	A	957.4784	0.0984
47	A	964.1862	0.0456
48	A	964.2230	0.0201
49	A	965.4811	0.3656
50	A	974.1695	1.6535
51	A	992.0056	0.1061
52	A	992.7209	0.0161
53	A	1001.1567	0.0742
54	A	1016.8773	0.0010
55	A	1017.5970	0.7134
56	A	1022.1607	0.3154
57	A	1023.5360	1.8267
58	A	1055.6203	1.7691
59	A	1060.3361	3.9718
60	A	1070.9676	0.1880
61	A	1097.0715	5.7311
62	A	1122.9187	2.1016
63	A	1128.8364	1.1494
64	A	1178.1666	18.0785
65	A	1182.4729	3.8244
66	A	1192.3498	0.6458
67	A	1192.5112	0.0503
68	A	1201.7602	13.6999
69	A	1214.1961	1.4359
70	A	1218.5321	0.0397
71	A	1227.8552	2.2128
72	A	1241.5272	1.4749
73	A	1242.6691	0.0812
74	A	1270.8192	5.2502
75	A	1286.0897	10.9130
76	A	1317.3555	0.5315
77	A	1324.7805	3.6540
78	A	1340.5613	0.0072
79	A	1365.4457	2.2479
80	A	1368.9872	0.0204
81	A	1379.8880	3.2867
82	A	1420.0105	1.0683
83	A	1431.8239	12.8693
84	A	1435.2218	0.0300
85	A	1443.2061	4.3080
86	A	1456.4084	4.4700
87	A	1496.5828	9.4093
88	A	1500.1883	0.3172
89	A	1509.2542	0.0440
90	A	1514.7926	0.0877
91	A	1517.8088	2.5273
92	A	1521.7761	5.1165
93	A	1532.1970	6.4406
94	A	1536.0009	3.5280
95	A	1541.1639	4.5290
96	A	1547.0464	21.5517
97	A	1547.0586	1.2234
98	A	1547.7680	18.1177
99	A	1640.3145	0.8011
100	A	1640.3285	3.3499
101	A	1663.2743	13.1354
102	A	1664.5049	7.3634
103	A	3036.6782	27.3988
104	A	3036.7088	16.4462
105	A	3044.6612	3.2105
106	A	3048.8328	25.2503
107	A	3053.0734	26.3665
108	A	3058.5690	39.9964
109	A	3092.4564	19.8498
110	A	3092.6642	16.5447
111	A	3111.7281	29.9141
112	A	3112.2818	46.4267
113	A	3117.4353	5.8428
114	A	3119.1462	47.0610
115	A	3125.7913	41.8016
116	A	3125.9838	27.0961
117	A	3170.7937	7.4208
118	A	3170.8223	10.2291
119	A	3180.2690	0.0518
120	A	3180.2795	0.0067
121	A	3190.0517	34.1680
122	A	3190.0708	14.4082
123	A	3200.7290	28.0080
124	A	3200.7606	56.1789
125	A	3208.5783	17.3231
126	A	3208.6119	14.3174
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

A people that values its privileges above its principles soon loses both. -- Dwight D. Eisenhower