WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C11H14O2
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-578.060113178 Hartree
ZPE	0.229056 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-577.818093 Hartree
Enthalpy	-577.817148 Hartree
Free Energy	-577.873182 Hartree
Cv	47.187 cal/mol-K
Entropy	117.933 cal/mol-K
Dipole Moment	4.1179 Debye
Server	default (2750771)
CPU time	9238.8 sec

Geometry Sequence Energies

Step	Energy
0	-578.027657921
1	-578.053372449
2	-578.055366787
3	-578.049248032
4	-578.056234108
5	-578.056695798
6	-578.056822604
7	-578.057081383
8	-578.057183596
9	-578.057338966
10	-578.056220957
11	-578.057764983
12	-578.057951480
13	-578.058212107
14	-578.058306857
15	-578.058711854
16	-578.059094002
17	-578.059506390
18	-578.059795695
19	-578.059946929
20	-578.060083893
21	-578.060109024
22	-578.060111535
23	-578.060112567
24	-578.060113050
25	-578.060113154
26	-578.060113178
27	-578.060113178
28	-578.060113178
Animation speed
Loop	None Loop Cycle

Rotational Constants

Vibrational Modes

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	20.4076	0.9268
2	A	40.2917	2.3625
3	A	57.0811	1.0450
4	A	64.1082	0.2381
5	A	91.3196	2.3715
6	A	120.0226	0.4616
7	A	156.5887	1.0982
8	A	220.7594	5.5301
9	A	262.5066	2.2693
10	A	265.5028	0.5486
11	A	338.9107	0.3770
12	A	357.5775	0.0714
13	A	417.4104	0.0001
14	A	491.1321	0.0584
15	A	548.7858	3.4948
16	A	553.6851	30.2352
17	A	563.1567	7.4808
18	A	630.9765	0.3543
19	A	636.7449	0.0094
20	A	716.6286	23.4572
21	A	768.7789	22.8165
22	A	797.8420	3.7449
23	A	805.3786	2.3623
24	A	834.3795	1.6868
25	A	861.5603	0.0202
26	A	868.6132	1.3186
27	A	926.0565	1.7134
28	A	965.6510	0.0034
29	A	976.0681	6.9849
30	A	994.5822	0.0889
31	A	1018.3787	0.6246
32	A	1022.7900	3.4466
33	A	1057.8533	0.7208
34	A	1062.5661	13.3524
35	A	1076.6959	22.8009
36	A	1114.1316	1.8379
37	A	1145.4057	99.9866
38	A	1181.9410	0.7939
39	A	1186.9960	4.4217
40	A	1192.7324	0.0002
41	A	1202.7016	350.7092
42	A	1213.7831	2.4052
43	A	1233.7519	0.1041
44	A	1309.8513	0.2685
45	A	1329.4185	120.6243
46	A	1332.9196	0.6504
47	A	1361.1754	0.0025
48	A	1371.3307	0.2840
49	A	1410.5884	68.6689
50	A	1418.9317	6.4310
51	A	1449.4495	16.4904
52	A	1486.2834	7.4572
53	A	1501.3876	4.9258
54	A	1514.6269	5.4988
55	A	1517.8250	6.5036
56	A	1527.9941	2.6544
57	A	1547.2286	4.9474
58	A	1547.2764	8.6338
59	A	1643.8462	1.0186
60	A	1665.9865	5.9084
61	A	1841.0338	286.0729
62	A	3037.0092	26.5886
63	A	3045.0302	17.7409
64	A	3064.2879	16.9238
65	A	3072.3289	0.0000
66	A	3074.6616	17.9870
67	A	3082.7162	27.9082
68	A	3116.8314	13.9256
69	A	3135.4774	22.2026
70	A	3146.0746	25.6646
71	A	3170.5190	11.6636
72	A	3171.4928	7.0118
73	A	3185.7676	5.9663
74	A	3194.8546	40.6800
75	A	3207.5477	22.4335
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

Quote