WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water)
Method	B3LYP
Stoichiometry	C15H14NO4(1-)
Symmetry	C1
Basis	6-311+G(2d,p)
RB3LYP Energy	-935.977733247 Hartree
ZPE	0.261884 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-935.697840 Hartree
Enthalpy	-935.696896 Hartree
Free Energy	-935.764672 Hartree
Cv	68.703 cal/mol-K
Entropy	142.647 cal/mol-K
Dipole Moment	25.9809 Debye
Server	class (238171)
CPU time	74363.8 sec

Step	Energy (au)
0	-935.920468798
1	-935.959427980
2	-935.974464535
3	-935.967622100
4	-935.963678323
5	-935.960778269
6	-935.975735405
7	-935.977409031
8	-935.977459789
9	-935.977454425
10	-935.977639240
11	-935.977653484
12	-935.977705484
13	-935.977720747
14	-935.977724465
15	-935.977726444
16	-935.977728579
17	-935.977727655
18	-935.977731233
19	-935.977732752
20	-935.977733246
21	-935.977733247
22	-935.977733247
23	-935.977733247
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	1.00415	0.03349483862
b	0.10469	0.00349208251
c	0.10313	0.00344004651

Atom	Symbol	Charge
1	C	-0.210010
2	C	0.087061
3	C	0.728085
4	C	-0.264675
5	C	-0.393772
6	C	0.617772
7	C	-0.413567
8	C	-0.824887
9	H	0.094607
10	H	0.120722
11	N	-0.073064
12	O	-0.393254
13	O	-0.390062
14	H	0.119401
15	H	0.091494
16	H	0.085216
17	C	0.950732
18	C	-0.454908
19	C	-0.333660
20	C	0.237338
21	C	0.089698
22	C	-0.604707
23	H	0.101704
24	H	0.112543
25	O	-0.487299
26	C	-0.164995
27	H	0.147476
28	H	0.146851
29	H	0.146920
30	H	0.105117
31	H	0.112845
32	H	0.078293
33	O	-0.427778
34	H	0.262765

				Show all
Mode	Symmetry	Frequency (cm-1)	IR Intensity	Actions
1	A	10.0947	2.1254
2	A	29.6801	1.5170
3	A	44.4771	0.5607
4	A	54.2756	2.3864
5	A	84.2274	4.7032
6	A	105.0893	5.5736
7	A	111.0680	1.2785
8	A	132.1943	9.7834
9	A	160.3354	1.6488
10	A	182.3545	2.3478
11	A	224.8687	0.1185
12	A	228.7529	4.2313
13	A	250.0080	0.1876
14	A	257.4096	0.0666
15	A	300.7903	242.6879
16	A	321.7151	8.7959
17	A	354.1879	22.8482
18	A	419.7369	20.1544
19	A	420.6868	13.9925
20	A	432.2076	23.0169
21	A	435.0620	6.7709
22	A	463.9066	5.2993
23	A	477.2638	1.5660
24	A	527.8789	158.2775
25	A	552.3447	13.0365
26	A	553.7867	77.3521
27	A	591.4511	20.0184
28	A	633.3650	7.9640
29	A	649.0836	23.1198
30	A	657.8565	39.3531
31	A	687.3696	38.2942
32	A	736.1750	9.4804
33	A	747.2910	2.3166
34	A	762.2112	26.7294
35	A	770.0411	25.1143
36	A	798.0961	228.7448
37	A	799.6512	73.6375
38	A	817.5275	118.6436
39	A	822.8160	68.8555
40	A	835.6234	84.3677
41	A	849.2512	77.5136
42	A	870.2002	32.3858
43	A	927.6381	317.0489
44	A	956.0250	17.4036
45	A	976.4342	0.7289
46	A	981.9645	90.7715
47	A	984.2181	0.2008
48	A	985.4302	0.1396
49	A	1025.7923	6.2562
50	A	1040.7846	107.0094
51	A	1057.2521	264.5394
52	A	1115.7920	665.1817
53	A	1122.5136	50.9778
54	A	1132.9099	24.0414
55	A	1169.0342	1.2405
56	A	1181.8684	1988.4933
57	A	1190.6210	40.3353
58	A	1198.5360	2.2673
59	A	1202.9714	59.9316
60	A	1238.2488	80.1555
61	A	1254.4157	696.0869
62	A	1268.8542	26.5957
63	A	1275.7323	354.6344
64	A	1303.0599	58.5591
65	A	1332.5156	161.7552
66	A	1335.0758	2095.8295
67	A	1343.4450	2035.8472
68	A	1365.5314	503.5007
69	A	1372.8569	153.4919
70	A	1386.4160	49.9123
71	A	1451.4413	58.6531
72	A	1464.0031	276.1000
73	A	1473.1582	8.0021
74	A	1485.2934	12.5595
75	A	1496.7656	43.3215
76	A	1501.2842	62.9933
77	A	1538.4916	178.3811
78	A	1548.1689	8.7315
79	A	1586.5836	54.4453
80	A	1610.5234	22.6775
81	A	1641.4278	37.8103
82	A	1642.8571	466.9360
83	A	3017.4332	76.1176
84	A	3028.1843	37.0154
85	A	3078.9335	47.5283
86	A	3137.7036	27.9001
87	A	3139.0609	17.9768
88	A	3153.6586	28.2564
89	A	3157.5381	17.6248
90	A	3168.4095	12.9493
91	A	3175.7696	13.6916
92	A	3183.5478	16.4611
93	A	3203.9877	13.6737
94	A	3206.0665	6.7740
95	A	3206.2988	11.1373
96	A	3768.7372	12.9155
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

DON'T WORRY CHARLIE BROWN...WE LEARN MORE FROM LOSING THAN WE DO FROM WINNING. THEN THAT MAKES ME THE SMARTEST PERSON IN THE WORLD... CHARLES SCHULZ 'PEANUTS'