WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) opt(TS,NoEigenTest,calcFC) freq SCRF=(PCM,Solvent=Water)
Method	B3LYP
Stoichiometry	C15H16NO5(1-)
Symmetry	C1
Basis	6-311+G(2d,p)
RB3LYP Energy	-1012.42266966 Hartree
ZPE	0.281528 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-1012.118557 Hartree
Enthalpy	-1012.117613 Hartree
Free Energy	-1012.196819 Hartree
Cv	80.508 cal/mol-K
Entropy	166.702 cal/mol-K
Dipole Moment	12.5845 Debye
Server	(0)
CPU time	541175 sec

Step	Energy (au)
0	-1012.28160660
1	-1012.32462550
2	-1012.35930046
3	-1012.38272467
4	-1012.38703389
5	-1012.40225700
6	-1012.41206702
7	-1012.42411123
8	-1012.42566978
9	-1012.42443147
10	-1012.41938913
11	-1012.41475674
12	-1012.41325467
13	-1012.41542792
14	-1012.41714738
15	-1012.41830049
16	-1012.42097970
17	-1012.42083344
18	-1012.41981108
19	-1012.41845377
20	-1012.41935475
21	-1012.42087515
22	-1012.41884566
23	-1012.42046846
24	-1012.42099317
25	-1012.42059980
26	-1012.42004108
27	-1012.41966103
28	-1012.42077725
29	-1012.42129638
30	-1012.42157006
31	-1012.42127480
32	-1012.42132890
33	-1012.42149143
34	-1012.42154823
35	-1012.42180795
36	-1012.42200726
37	-1012.42194146
38	-1012.42179318
39	-1012.42192705
40	-1012.42209958
41	-1012.42227267
42	-1012.42235610
43	-1012.42240673
44	-1012.42247474
45	-1012.42252275
46	-1012.42247127
47	-1012.42233003
48	-1012.42205693
49	-1012.42123650
50	-1012.42196697
51	-1012.42191670
52	-1012.42215563
53	-1012.42235450
54	-1012.42206919
55	-1012.42218364
56	-1012.42179874
57	-1012.42203699
58	-1012.42203249
59	-1012.42215816
60	-1012.42235432
61	-1012.42247248
62	-1012.42238679
63	-1012.42234174
64	-1012.42235339
65	-1012.42219454
66	-1012.42245152
67	-1012.42247799
68	-1012.42224344
69	-1012.42265741
70	-1012.42251104
71	-1012.42239446
72	-1012.42265385
73	-1012.42264858
74	-1012.42254518
75	-1012.42267595
76	-1012.42264003
77	-1012.42247302
78	-1012.42265043
79	-1012.42256030
80	-1012.42243942
81	-1012.42238763
82	-1012.42229568
83	-1012.42241676
84	-1012.42224628
85	-1012.42246702
86	-1012.42257035
87	-1012.42261622
88	-1012.42249739
89	-1012.42264928
90	-1012.42264429
91	-1012.42266456
92	-1012.42266631
93	-1012.42262663
94	-1012.42265998
95	-1012.42262121
96	-1012.42266340
97	-1012.42265712
98	-1012.42266856
99	-1012.42262538
100	-1012.42205618
101	-1012.42255278
102	-1012.42221232
103	-1012.42247064
104	-1012.42164032
105	-1012.42199827
106	-1012.42234208
107	-1012.42245742
108	-1012.42248762
109	-1012.42257389
110	-1012.42247915
111	-1012.42265284
112	-1012.42265933
113	-1012.42266245
114	-1012.42266659
115	-1012.42266921
116	-1012.42266889
117	-1012.42266917
118	-1012.42266951
119	-1012.42266970
120	-1012.42266964
121	-1012.42266966
122	-1012.42266966
123	-1012.42266966
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	0.90001	0.03002110213
b	0.09642	0.00321622501
c	0.09388	0.00313149973

Atom	Symbol	Charge
1	C	-0.161239
2	O	-0.481941
3	C	0.325401
4	C	-0.051280
5	C	-1.253235
6	C	1.024577
7	C	0.026838
8	C	-0.193369
9	C	0.923450
10	C	-0.380841
11	C	-0.730347
12	C	0.627218
13	C	-0.340919
14	C	-0.357425
15	H	0.107683
16	H	0.135523
17	N	-0.052934
18	O	-0.258613
19	O	-0.258257
20	H	0.136277
21	H	0.116791
22	H	0.099177
23	H	0.111162
24	C	-0.050017
25	C	-0.316629
26	H	0.105711
27	H	0.101992
28	H	0.107503
29	H	0.113108
30	H	0.148069
31	H	0.149142
32	H	0.148586
33	O	-0.897258
34	H	0.224894
35	H	0.405395
36	O	-0.651123
37	H	0.296929

				Show all
Mode	Symmetry	Frequency (cm-1)	IR Intensity	Actions
1	A	-209.9740	1497.7201
2	A	21.6114	5.1717
3	A	25.9209	0.9175
4	A	29.1665	3.3701
5	A	34.4701	1.0015
6	A	46.7175	1.2181
7	A	63.1750	13.7118
8	A	67.6494	195.0425
9	A	68.2421	11.7449
10	A	83.8791	4.1612
11	A	93.8647	1.3651
12	A	101.0604	50.7960
13	A	116.8699	1.9306
14	A	142.5556	7.4466
15	A	159.3495	86.6533
16	A	177.9100	72.2812
17	A	208.1409	2.2242
18	A	229.4343	15.0454
19	A	248.0427	14.0102
20	A	251.1022	106.3552
21	A	269.3872	5.3992
22	A	307.3346	3.2655
23	A	333.0145	22.2511
24	A	396.7237	19.5413
25	A	406.4171	128.8282
26	A	422.9952	96.6340
27	A	427.0651	0.8810
28	A	434.6055	58.3863
29	A	464.0182	2.7378
30	A	491.2523	7.4071
31	A	500.3049	13.3706
32	A	539.1827	84.9567
33	A	542.0977	43.3548
34	A	547.3313	46.7902
35	A	573.1257	344.8221
36	A	642.2926	6.1933
37	A	653.0923	2.7431
38	A	675.5582	45.1341
39	A	707.8769	43.5299
40	A	739.0701	15.1108
41	A	768.6399	12.7874
42	A	777.3735	3.2447
43	A	805.9548	72.9690
44	A	816.9868	1.4351
45	A	823.8270	26.3486
46	A	832.7699	0.8199
47	A	850.0910	69.8876
48	A	856.9041	67.7648
49	A	866.7120	103.6691
50	A	886.2948	20.1877
51	A	949.4515	700.1104
52	A	961.8295	164.3493
53	A	973.9853	54.3811
54	A	987.3827	20.5513
55	A	988.5430	7.9868
56	A	1012.4253	2.6637
57	A	1024.5771	4.7768
58	A	1038.8138	160.9225
59	A	1118.9561	3594.6594
60	A	1132.1789	50.3439
61	A	1135.2902	12.6131
62	A	1168.4213	1.3324
63	A	1188.7210	2857.4039
64	A	1193.3065	1000.7687
65	A	1200.8331	7.8164
66	A	1215.5973	23.8354
67	A	1247.6417	5087.7220
68	A	1252.9026	81.7377
69	A	1268.4279	50.3444
70	A	1309.2863	19.8810
71	A	1313.2414	452.0542
72	A	1333.6676	9.4321
73	A	1336.9701	40.5669
74	A	1352.2719	13.0148
75	A	1379.8436	27.4461
76	A	1436.2497	423.9754
77	A	1449.4867	64.4646
78	A	1473.4515	68.5812
79	A	1475.3828	96.2996
80	A	1486.1534	13.0300
81	A	1496.3014	89.9582
82	A	1514.7751	42.2027
83	A	1540.2230	642.4758
84	A	1565.6958	771.6677
85	A	1581.9216	504.3988
86	A	1604.4493	259.7164
87	A	1626.6377	82.5473
88	A	1632.2172	278.8422
89	A	1638.3487	93.3904
90	A	3020.1189	93.3704
91	A	3083.0710	44.8220
92	A	3139.9149	28.1049
93	A	3148.0959	21.1686
94	A	3164.8083	12.3427
95	A	3169.9067	15.9140
96	A	3180.4014	16.4392
97	A	3184.7029	17.3133
98	A	3189.9799	1.3345
99	A	3207.2130	17.7908
100	A	3207.9571	14.6072
101	A	3216.3521	2.7796
102	A	3216.8731	0.9316
103	A	3657.3102	644.6685
104	A	3803.7758	18.2515
105	A	3852.7438	114.9946
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

ON THE SURVIVAL OF THE FITTEST - "STRONG REPRESENTATIVES FROM EACH PAST ERA THRIVE TODAY, SUCH AS PROGRAMMING IN THE THIRTY YEAR OLD LANGUAGE KNOWN AS FORTRAN, AND EVEN IN THE ANCIENT SCRIPT KNOWN AS DIRECT MACHINE CODE. SOME PEOPLE MIGHT LOOK ON SUCH RELICS AS LIVING FOSSILS; OTHERS WOULD POINT OUT THAT EVEN A VERY OLD SPECIES MIGHT STILL BE FILLING A PARTICULAR ECOLOGICAL NICHE." -- ALAN KAY, SCI.AM. SEPTEMBER 1984