WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity FREQ
Method	B3LYP
Stoichiometry	C14H11NO3
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-820.469763137 Hartree
ZPE	0.221611 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-820.234494 Hartree
Enthalpy	-820.233549 Hartree
Free Energy	-820.289643 Hartree
Cv	54.251 cal/mol-K
Entropy	118.059 cal/mol-K
Dipole Moment	4.0279 Debye
Server	class (129579)
CPU time	2610.8 sec

Step	Energy (au)
0	-820.469763137
1	-820.469763137
2	-820.469763137
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	1.01924	0.03399818684
b	0.28834	0.00961798712
c	0.26284	0.00876739868

Atom	Symbol	Charge
1	C	0.620132
2	O	-0.498049
3	N	-0.602399
4	C	0.619025
5	O	-0.496745
6	C	-0.244532
7	H	0.166368
8	C	-0.243855
9	H	0.164563
10	C	0.298344
11	C	-0.137426
12	C	-0.146907
13	C	-0.120525
14	C	-0.146499
15	C	-0.132757
16	H	0.149092
17	H	0.131411
18	H	0.128350
19	H	0.132131
20	H	0.157726
21	C	-0.113867
22	H	0.159229
23	C	0.052878
24	H	0.186748
25	O	-0.371352
26	C	0.055504
27	C	-0.115221
28	H	0.159443
29	H	0.189189

				Show all
Mode	Symmetry	Frequency (cm-1)	IR Intensity	Actions
1	A	-481.36 (-501.4149)	5.4904
2	A	39.89 (41.5476)	1.8838
3	A	43.09 (44.8905)	0.5392
4	A	68.82 (71.6927)	0.3039
5	A	94.58 (98.5196)	1.9696
6	A	133.25 (138.7985)	5.7254
7	A	136.17 (141.8397)	0.1771
8	A	168.41 (175.4290)	1.0152
9	A	205.91 (214.4855)	0.4487
10	A	245.89 (256.1366)	0.3335
11	A	266.56 (277.6703)	0.4987
12	A	291.19 (303.3222)	10.6977
13	A	366.87 (382.1575)	0.0198
14	A	400.96 (417.6636)	0.9138
15	A	437.35 (455.5745)	0.6638
16	A	459.64 (478.7927)	7.5160
17	A	496.32 (516.9975)	5.7066
18	A	557.20 (580.4172)	1.7330
19	A	568.05 (591.7169)	20.8625
20	A	599.11 (624.0780)	38.1419
21	A	606.38 (631.6452)	0.6556
22	A	627.62 (653.7758)	18.7875
23	A	673.70 (701.7735)	16.5505
24	A	686.32 (714.9189)	5.8300
25	A	692.11 (720.9517)	21.4131
26	A	724.15 (754.3263)	5.2268
27	A	741.99 (772.9057)	17.6856
28	A	747.30 (778.4364)	74.5163
29	A	751.36 (782.6718)	20.7059
30	A	808.71 (842.4054)	0.1269
31	A	815.23 (849.1942)	5.8086
32	A	835.68 (870.4963)	0.8771
33	A	840.35 (875.3648)	3.9236
34	A	847.72 (883.0467)	0.1219
35	A	878.66 (915.2671)	1.8962
36	A	886.33 (923.2584)	6.0269
37	A	904.86 (942.5631)	7.7039
38	A	923.09 (961.5532)	0.2567
39	A	936.03 (975.0286)	20.9152
40	A	940.73 (979.9236)	1.5042
41	A	949.59 (989.1567)	0.1921
42	A	980.10 (1020.9377)	0.1531
43	A	999.42 (1041.0610)	21.5207
44	A	1002.71 (1044.4932)	0.9363
45	A	1014.59 (1056.8602)	12.8563
46	A	1017.81 (1060.2169)	0.4337
47	A	1029.45 (1072.3484)	10.1660
48	A	1052.38 (1096.2244)	3.9428
49	A	1072.88 (1117.5804)	2.3236
50	A	1116.37 (1162.8817)	62.7492
51	A	1124.65 (1171.5061)	3.8624
52	A	1146.33 (1194.0898)	0.0297
53	A	1157.63 (1205.8631)	39.1032
54	A	1165.25 (1213.7994)	16.6380
55	A	1181.10 (1230.3138)	64.7210
56	A	1253.65 (1305.8807)	0.0387
57	A	1279.03 (1332.3212)	0.2360
58	A	1297.45 (1351.5076)	0.6308
59	A	1316.67 (1371.5344)	1.0575
60	A	1337.48 (1393.2075)	516.4006
61	A	1353.70 (1410.1035)	69.3193
62	A	1384.14 (1441.8147)	15.0670
63	A	1408.98 (1467.6829)	14.5213
64	A	1443.55 (1503.6930)	5.7549
65	A	1472.59 (1533.9432)	0.8085
66	A	1487.37 (1549.3431)	94.9033
67	A	1580.58 (1646.4404)	2.2126
68	A	1595.08 (1661.5434)	23.6963
69	A	1719.36 (1791.0048)	541.4605
70	A	1769.57 (1843.3067)	67.4182
71	A	3057.14 (3184.5207)	0.0294
72	A	3067.52 (3195.3329)	20.6653
73	A	3079.92 (3208.2460)	35.7573
74	A	3112.48 (3242.1682)	2.5398
75	A	3114.58 (3244.3513)	2.6623
76	A	3120.35 (3250.3683)	1.1253
77	A	3124.96 (3255.1670)	1.8655
78	A	3125.57 (3255.8019)	0.0978
79	A	3135.46 (3266.1091)	0.4251
80	A	3140.29 (3271.1362)	0.7308
81	A	3149.82 (3281.0669)	0.7090
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

THE WORLD IS MADE UP OF THE WILLS, THE WON'TS, AND THE CANT'S: THE WILLS DO EVERYTHING, THE WON'TS DO NOTHING, THE CAN'TS CAN'T DO ANYTHING. -- FROM WALT DISNEY'S "BLACK HOLE"