WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C13H16O4
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-805.870878682 Hartree
ZPE	0.272262 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-805.581840 Hartree
Enthalpy	-805.580896 Hartree
Free Energy	-805.646065 Hartree
Cv	61.193 cal/mol-K
Entropy	137.161 cal/mol-K
Dipole Moment	1.4413 Debye
Server	batch (293581)
CPU time	11883.9 sec

Step	Energy
0	-805.756456046
1	-805.793701853
2	-805.841033880
3	-805.856672894
4	-805.865119943
5	-805.866479300
6	-805.868013093
7	-805.869459140
8	-805.870513619
9	-805.870734298
10	-805.870693523
11	-805.870865675
12	-805.870877360
13	-805.870878403
14	-805.870879183
15	-805.870879354
16	-805.870879386
17	-805.870879327
18	-805.870879219
19	-805.870879001
20	-805.870878757
21	-805.870878682
22	-805.870878682
23	-805.870878682
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	0.60327	0.02012292117
b	0.39413	0.01314676168
c	0.28061	0.00936014208

Atom	Symbol	Charge
1	C	-0.221767
2	C	-0.099570
3	C	-0.091810
4	C	-0.215152
5	C	-0.251615
6	H	0.147048
7	H	0.146866
8	C	0.074238
9	C	0.077510
10	C	0.577286
11	O	-0.491004
12	O	-0.463379
13	C	-0.032056
14	C	-0.465963
15	H	0.164997
16	H	0.152991
17	H	0.161536
18	H	0.162208
19	H	0.159162
20	C	0.570458
21	O	-0.487917
22	O	-0.457942
23	C	-0.033444
24	C	-0.465104
25	H	0.152972
26	H	0.162472
27	H	0.164025
28	H	0.162784
29	H	0.159478
30	H	0.142582
31	H	0.145113
32	H	0.140290
33	H	0.152707

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	9.9432	2.6412
2	A	34.8592	0.4821
3	A	53.8489	0.2619
4	A	61.5776	1.2649
5	A	73.9152	0.5342
6	A	76.1474	1.3958
7	A	93.2472	1.1764
8	A	103.8344	1.3181
9	A	162.5373	0.2574
10	A	186.2322	3.4250
11	A	208.6113	5.1666
12	A	238.1872	0.8625
13	A	267.3991	1.3996
14	A	275.1350	1.5192
15	A	295.2563	0.9879
16	A	330.0423	4.8197
17	A	374.4352	18.2918
18	A	387.1654	4.2378
19	A	411.9309	1.5365
20	A	447.5794	0.3375
21	A	510.9915	1.4086
22	A	533.1278	1.7766
23	A	599.7682	0.3451
24	A	647.8395	4.8518
25	A	723.8856	38.5059
26	A	759.2047	9.7789
27	A	765.5151	44.0978
28	A	795.9464	3.8554
29	A	799.7681	6.5041
30	A	816.6189	0.3181
31	A	818.5067	0.6481
32	A	842.4857	1.4414
33	A	861.2941	3.5530
34	A	882.2778	9.7069
35	A	890.1550	0.7480
36	A	894.1085	9.2552
37	A	895.3655	1.9779
38	A	921.3836	0.5986
39	A	947.3357	1.3595
40	A	962.5653	1.1227
41	A	991.0198	0.9036
42	A	1025.5211	0.7328
43	A	1041.0686	11.6487
44	A	1056.9385	23.0322
45	A	1089.1773	108.1080
46	A	1121.7034	72.3477
47	A	1129.5255	54.6848
48	A	1144.6999	9.1036
49	A	1147.3499	7.0609
50	A	1150.0924	6.6222
51	A	1190.3876	15.6663
52	A	1191.0614	5.8960
53	A	1195.2584	26.8650
54	A	1240.1605	30.1417
55	A	1274.4314	17.7920
56	A	1276.0754	73.7222
57	A	1290.6938	7.2284
58	A	1305.2348	0.9646
59	A	1305.7843	0.3755
60	A	1317.3413	763.2441
61	A	1332.6758	73.7169
62	A	1353.6362	38.8569
63	A	1415.2223	3.9088
64	A	1417.3720	13.9608
65	A	1448.6670	10.9700
66	A	1450.4674	6.1517
67	A	1514.2731	6.9264
68	A	1516.8751	2.3644
69	A	1525.4156	1.8229
70	A	1526.1811	0.5347
71	A	1527.4796	0.5463
72	A	1543.7327	8.5555
73	A	1545.9403	0.9566
74	A	1645.9123	27.8256
75	A	1684.5103	63.3986
76	A	1779.0497	424.7780
77	A	1787.6870	39.2873
78	A	3061.4125	22.1536
79	A	3061.5514	8.9240
80	A	3072.1372	16.3379
81	A	3072.4894	17.7736
82	A	3076.0485	40.4458
83	A	3110.9117	2.3112
84	A	3110.9872	8.2032
85	A	3132.1784	39.9488
86	A	3132.4172	20.3362
87	A	3133.5376	33.7590
88	A	3140.9337	60.3823
89	A	3141.5824	16.7612
90	A	3157.3265	19.4678
91	A	3166.6936	9.8150
92	A	3227.8443	4.2493
93	A	3252.3704	11.9256
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

ALMOST ANYTHING IS EASIER TO GET INTO THAN OUT OF. -- AGNES ALLEN'S LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES"