WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Method	B3LYP
Stoichiometry	C14H11NO3
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-820.508280804 Hartree
ZPE	0.225466 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-820.269848 Hartree
Enthalpy	-820.268904 Hartree
Free Energy	-820.323368 Hartree
Cv	52.892 cal/mol-K
Entropy	114.629 cal/mol-K
Dipole Moment	0.4332 Debye
Server	class (129567)
CPU time	4390.6 sec

Step	Energy (au)
0	-820.507636494
1	-820.508199773
2	-820.508196334
3	-820.508266089
4	-820.508272845
5	-820.508280374
6	-820.508280804
7	-820.508280804
8	-820.508280804
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	1.05110	0.03506092205
b	0.29968	0.00999624880
c	0.27127	0.00904859321

Atom	Symbol	Charge
1	C	-0.235813
2	C	0.609258
3	O	-0.478801
4	N	-0.593801
5	C	0.608602
6	O	-0.478888
7	C	-0.235788
8	H	0.187189
9	C	0.082194
10	H	0.157625
11	O	-0.462882
12	C	0.083539
13	H	0.157150
14	C	-0.123019
15	H	0.157886
16	C	-0.119218
17	H	0.161472
18	C	0.291410
19	C	-0.129253
20	C	-0.146785
21	C	-0.118020
22	C	-0.146648
23	C	-0.129277
24	H	0.154649
25	H	0.136890
26	H	0.133565
27	H	0.136225
28	H	0.152345
29	H	0.188192

				Show all
Mode	Symmetry	Frequency (cm-1)	IR Intensity	Actions
1	A	42.42 (44.1843)	0.6799
2	A	44.37 (46.2210)	0.3572
3	A	74.22 (77.3092)	0.6079
4	A	91.97 (95.7974)	1.0565
5	A	139.05 (144.8475)	8.4027
6	A	162.92 (169.7102)	1.1510
7	A	215.21 (224.1781)	3.5084
8	A	268.72 (279.9148)	6.7344
9	A	270.38 (281.6444)	2.0881
10	A	351.58 (366.2317)	1.6436
11	A	377.47 (393.1930)	3.1395
12	A	400.44 (417.1204)	0.5049
13	A	406.82 (423.7703)	0.7129
14	A	459.28 (478.4121)	8.7501
15	A	509.69 (530.9322)	3.6155
16	A	549.94 (572.8586)	0.6584
17	A	560.16 (583.5024)	14.9708
18	A	590.87 (615.4907)	14.8277
19	A	597.71 (622.6197)	19.7326
20	A	607.37 (632.6745)	2.6674
21	A	640.73 (667.4275)	3.2797
22	A	672.86 (700.9002)	17.1367
23	A	697.42 (726.4808)	28.9269
24	A	713.35 (743.0699)	15.4421
25	A	735.30 (765.9359)	18.2729
26	A	750.68 (781.9620)	10.8686
27	A	756.36 (787.8793)	0.6709
28	A	773.26 (805.4778)	8.4688
29	A	808.90 (842.6048)	0.0301
30	A	822.54 (856.8167)	5.5426
31	A	837.11 (871.9868)	71.6771
32	A	858.11 (893.8650)	9.9601
33	A	882.27 (919.0289)	2.7303
34	A	900.59 (938.1130)	1.3901
35	A	902.85 (940.4737)	52.6623
36	A	924.10 (962.6013)	0.0253
37	A	927.81 (966.4705)	19.4951
38	A	949.98 (989.5619)	2.8800
39	A	950.52 (990.1286)	0.9445
40	A	952.81 (992.5069)	0.1943
41	A	980.80 (1021.6684)	0.7056
42	A	999.28 (1040.9139)	17.8327
43	A	1007.41 (1049.3899)	17.6152
44	A	1018.76 (1061.2092)	3.3358
45	A	1028.03 (1070.8646)	6.6887
46	A	1066.72 (1111.1665)	5.5902
47	A	1075.23 (1120.0328)	2.5423
48	A	1119.47 (1166.1129)	17.5135
49	A	1146.33 (1194.0914)	84.8862
50	A	1148.43 (1196.2783)	103.1340
51	A	1157.45 (1205.6754)	33.7454
52	A	1170.84 (1219.6262)	8.1402
53	A	1175.67 (1224.6512)	2.0803
54	A	1203.69 (1253.8485)	0.8700
55	A	1221.78 (1272.6876)	0.6221
56	A	1232.22 (1283.5586)	0.3605
57	A	1264.76 (1317.4606)	3.5720
58	A	1273.11 (1326.1561)	19.7965
59	A	1298.96 (1353.0885)	2.9416
60	A	1302.05 (1356.3046)	6.3507
61	A	1305.90 (1360.3138)	11.8859
62	A	1316.28 (1371.1268)	0.5382
63	A	1331.46 (1386.9423)	342.0604
64	A	1443.99 (1504.1593)	4.4459
65	A	1486.16 (1548.0830)	60.2987
66	A	1582.76 (1648.7044)	2.1949
67	A	1587.79 (1653.9469)	0.8484
68	A	1594.54 (1660.9756)	11.5825
69	A	1731.78 (1803.9342)	503.7314
70	A	1785.72 (1860.1201)	9.2067
71	A	2991.04 (3115.6718)	3.7261
72	A	3000.02 (3125.0224)	5.8621
73	A	3048.78 (3175.8123)	27.7291
74	A	3051.56 (3178.7112)	14.1929
75	A	3060.37 (3187.8815)	0.0173
76	A	3070.99 (3198.9515)	17.2255
77	A	3082.40 (3210.8349)	29.9603
78	A	3109.57 (3239.1339)	0.8022
79	A	3113.08 (3242.7944)	2.2542
80	A	3115.05 (3244.8458)	2.0468
81	A	3130.92 (3261.3738)	2.5437
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

A MUSTACHE HAIR ACROSS A CHIP IS LIKE A REDWOOD TREE FALLING THROUGH A HOUSING PROJECT. - AN IBM MANAGER IN EAST FISHKILL, NEW YORK AS QUOTED IN "FROM SANDS TO CIRCUITS", IBM INNOVATION JANUARY 1985.