WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water)
Method	B3LYP
Stoichiometry	C₁₅H₁₃NO₃
Symmetry	CS
Basis	6-311+G(2d,p)
RB3LYP Energy	-860.007216369 Hartree
ZPE	0.248446 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-859.742300 Hartree
Enthalpy	-859.741355 Hartree
Free Energy	-859.805452 Hartree
C_v	62.501 cal/mol-K
Entropy	134.903 cal/mol-K
Dipole Moment	11.1676 Debye
Server	class (238144)
CPU time	22420 sec

Geometry Sequence Energies

Step	Energy (au)
0	-860.006902520
1	-860.007152950
2	-860.007209166
3	-860.007216369
4	-860.007216369
5	-860.007216369
Animation speed
Loop

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	2.08771	0.06963850972
b	0.09896	0.00330095029
c	0.09454	0.00315351496

Partial Charges

Atom	Symbol	Charge
1	C	-0.167583
2	O	-0.474846
3	C	0.283632
4	C	-0.331872
5	C	-0.452195
6	C	0.674024
7	C	-0.409761
8	C	-0.025337
9	H	0.117194
10	H	0.111378
11	C	0.070329
12	C	-0.019938
13	C	0.934577
14	C	-0.544273
15	C	-0.286225
16	C	0.645656
17	C	-0.501841
18	C	-0.581732
19	H	0.117919
20	H	0.143807
21	N	-0.032381
22	O	-0.213829
23	O	-0.210993
24	H	0.144958
25	H	0.118775
26	H	0.107674
27	H	0.110205
28	H	0.111660
29	H	0.109817
30	H	0.150581
31	H	0.150311
32	H	0.150311

Vibrational Modes


Mode	Symmetry	Frequency (cm^-1)	IR Intensity	Actions
1	A"	20.8368	0.0590
2	A"	31.0393	1.3298
3	A'	49.3257	0.9225
4	A"	54.5628	1.7212
5	A"	60.3169	1.9492
6	A"	105.8819	2.8097
7	A"	147.7248	3.7607
8	A'	151.2193	3.5648
9	A"	180.5290	2.8340
10	A'	186.4791	2.0956
11	A"	240.1545	1.0695
12	A'	248.1376	7.6872
13	A"	302.5705	0.0274
14	A'	315.0056	5.2408
15	A"	374.0431	0.1873
16	A'	396.2284	29.6928
17	A"	419.6316	0.0151
18	A"	428.3610	0.0004
19	A'	454.4832	1.6814
20	A'	485.5790	0.4543
21	A"	495.5220	1.9130
22	A"	541.1070	51.0826
23	A'	541.7527	3.9599
24	A'	565.8487	87.0841
25	A'	644.1128	3.7969
26	A'	651.2055	2.4960
27	A'	681.2612	16.4248
28	A"	708.2180	23.6322
29	A"	739.7691	9.7720
30	A"	773.9538	19.0416
31	A'	774.9803	8.5221
32	A"	816.4616	6.8208
33	A"	829.8503	2.8312
34	A'	835.9345	21.9180
35	A"	839.6397	39.9418
36	A"	861.9299	89.3953
37	A'	864.7119	22.7517
38	A'	888.4532	17.4174
39	A"	906.0646	11.2482
40	A"	959.4022	4.1778
41	A"	976.5264	3.0186
42	A"	986.6021	14.0712
43	A"	990.9766	1.4520
44	A"	999.8032	43.5841
45	A'	1022.2761	0.1217
46	A'	1023.5642	2.8885
47	A'	1035.9762	156.8218
48	A'	1115.7759	1383.1934
49	A'	1134.8926	26.4479
50	A'	1139.5261	4.3287
51	A"	1168.2575	1.3450
52	A'	1190.8812	1040.6161
53	A'	1202.9055	8.8701
54	A'	1206.9519	131.7194
55	A'	1216.6971	123.2885
56	A'	1253.3564	164.2616
57	A'	1273.0738	845.0052
58	A'	1296.2341	699.2302
59	A'	1310.2489	2426.9600
60	A'	1333.8818	4.5105
61	A'	1338.3196	38.3643
62	A'	1347.1282	38.0188
63	A'	1358.3109	3.4468
64	A'	1381.6023	15.6238
65	A'	1444.2938	52.0239
66	A'	1457.3932	84.8106
67	A'	1473.9944	18.2013
68	A"	1486.5619	13.8161
69	A'	1495.8665	352.4253
70	A'	1496.3206	213.2600
71	A'	1524.4710	4.1586
72	A'	1542.6507	247.6792
73	A'	1592.8445	481.0625
74	A'	1609.3234	432.6601
75	A'	1612.6028	803.0547
76	A'	1639.4814	50.4304
77	A'	1667.2432	67.6981
78	A'	3024.6248	109.0503
79	A"	3089.6191	40.9795
80	A'	3144.5153	25.4555
81	A'	3146.4668	1.8731
82	A'	3157.3072	36.0504
83	A'	3167.6318	12.6561
84	A'	3177.7390	6.5106
85	A'	3180.9755	9.3794
86	A'	3191.7008	19.9023
87	A'	3196.1296	6.3729
88	A'	3211.5833	17.2156
89	A'	3223.6333	0.1829
90	A'	3224.0177	0.5255
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm^-1)

Quote

WE HAVE SEEN THAT MAN ON THE AVERAGE DOES NOT LIVE ABOVE TWO-AND-TWENTY YEARS. DURING THESE TWO AND TWENTY YEARS HE IS LIABLE TO TWO AND TWENTY THOUSAND EVILS, MANY OF WHICH ARE INCURABLE. YET EVEN IN THIS DREADFUL STATE MEN STILL STRUT AND POSE ON THE STAGE OF LIFE. THEY MAKE LOVE AT THE RISK OF DESTRUCTION, INTRIGUE, CARRY ON WAR, AND FORM PROJECTS, JUST AS IF THEY WERE TO LIVE IN LUXURY AND HAPPINESS FOR A THOUSAND AGES. -- VOLTAIRE