WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water)
Method	B3LYP
Stoichiometry	C₁₅H₁₅NO₄
Symmetry	C1
Basis	6-311+G(2d,p)
RB3LYP Energy	-936.472304097 Hartree
ZPE	0.276091 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-936.178088 Hartree
Enthalpy	-936.177144 Hartree
Free Energy	-936.245827 Hartree
C_v	68.357 cal/mol-K
Entropy	144.556 cal/mol-K
Dipole Moment	9.3898 Debye
Server	class (239555)
CPU time	72370.8 sec

Geometry Sequence Energies

Step	Energy (au)
0	-936.471707083
1	-936.472026727
2	-936.472175664
3	-936.472211582
4	-936.472243850
5	-936.472280979
6	-936.472290986
7	-936.472299566
8	-936.472303143
9	-936.472303631
10	-936.472304080
11	-936.472304095
12	-936.472304097
13	-936.472304097
14	-936.472304097
Animation speed
Loop

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	1.53446	0.05118407615
b	0.10019	0.00334197867
c	0.09696	0.00323423747

Partial Charges

Atom	Symbol	Charge
1	C	-0.729627
2	C	0.036918
3	C	0.920274
4	C	-0.469172
5	C	-0.317152
6	C	0.302805
7	C	-0.205859
8	C	-0.343708
9	H	0.106385
10	H	0.106969
11	O	-0.487980
12	C	-0.176385
13	H	0.147340
14	H	0.147125
15	H	0.148128
16	H	0.114460
17	H	0.116472
18	O	-0.455506
19	H	0.306486
20	H	0.104806
21	C	1.231435
22	C	-0.502579
23	C	-0.371698
24	C	0.767424
25	C	-0.295055
26	C	-0.594811
27	H	0.116945
28	H	0.146814
29	N	-0.040073
30	O	-0.196361
31	O	-0.197794
32	H	0.146562
33	H	0.122422
34	H	0.151165
35	H	0.142825

Vibrational Modes


Mode	Symmetry	Frequency (cm^-1)	IR Intensity	Actions
1	A	18.3783	0.3374
2	A	24.8101	1.4800
3	A	29.0783	0.0793
4	A	41.7816	2.1788
5	A	54.7686	0.3283
6	A	62.8625	4.0544
7	A	100.3351	3.1541
8	A	140.1230	3.0528
9	A	156.8119	4.2137
10	A	174.2658	3.3517
11	A	222.3898	2.4145
12	A	240.3822	5.6633
13	A	269.8271	68.7818
14	A	284.2419	43.5853
15	A	294.3143	0.0226
16	A	306.2220	110.3319
17	A	369.8280	1.4138
18	A	376.1598	4.9670
19	A	417.9957	0.0097
20	A	427.1824	4.9443
21	A	428.3883	0.6525
22	A	449.6746	1.9808
23	A	499.7210	3.9305
24	A	533.1157	6.9012
25	A	546.0786	36.0359
26	A	547.7602	39.2856
27	A	574.0025	46.4525
28	A	646.0380	1.3341
29	A	649.1073	3.9441
30	A	655.6577	12.2975
31	A	714.2732	18.9051
32	A	747.9169	7.9785
33	A	760.5270	45.3656
34	A	779.8749	6.0986
35	A	820.2756	33.4261
36	A	823.4689	5.3495
37	A	839.7720	1.3323
38	A	840.7957	0.9225
39	A	851.2698	124.7624
40	A	869.5274	35.3345
41	A	891.5418	23.6530
42	A	898.1650	11.3912
43	A	958.5886	6.9233
44	A	974.2432	0.0190
45	A	988.4869	9.2854
46	A	994.2561	0.1806
47	A	1000.4069	20.6229
48	A	1025.6702	7.0039
49	A	1032.5711	9.8024
50	A	1037.5167	91.8897
51	A	1047.7219	120.6933
52	A	1119.4103	165.3237
53	A	1127.4503	25.6173
54	A	1135.0967	1.1822
55	A	1169.2057	1.3695
56	A	1185.6373	10.3770
57	A	1189.6607	112.3583
58	A	1200.0402	22.2420
59	A	1203.1702	27.0151
60	A	1214.5695	4.8722
61	A	1223.8222	12.9375
62	A	1261.4754	443.4351
63	A	1290.5660	38.0012
64	A	1295.8118	111.9387
65	A	1330.1287	25.3039
66	A	1336.8341	1.6367
67	A	1341.6579	149.6080
68	A	1342.8214	870.3725
69	A	1355.4440	24.7008
70	A	1386.5011	3.0804
71	A	1393.1875	41.7005
72	A	1445.6674	18.8823
73	A	1452.9997	4.6341
74	A	1473.6394	12.0255
75	A	1478.8975	8.3555
76	A	1485.7958	12.8418
77	A	1497.2380	43.7914
78	A	1513.1261	532.5790
79	A	1526.4281	12.6108
80	A	1541.1043	172.1509
81	A	1611.8077	23.9267
82	A	1627.6147	35.9121
83	A	1631.6194	107.5388
84	A	1642.4030	99.8929
85	A	3003.9719	51.3682
86	A	3019.0104	69.9328
87	A	3046.9890	31.9845
88	A	3081.3688	45.9564
89	A	3090.6637	21.5039
90	A	3138.9303	26.0762
91	A	3159.3805	15.9574
92	A	3173.1474	10.0505
93	A	3176.4949	10.2955
94	A	3184.1492	12.5389
95	A	3185.3314	8.5718
96	A	3207.5234	8.3330
97	A	3223.1322	1.3983
98	A	3223.6421	1.7541
99	A	3807.1644	61.0754
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm^-1)

Quote

NOBODY LOSES ALL THE TIME I HAD AN UNCLE NAMED SOL WHO WAS A BORN FAILURE AND NEARLY EVERYBODY SAID HE SHOULD HAVE GONE INTO VAUDEVILLE PERHAPS BECAUSE MY UNCLE SOL COULD SING MCCANN HE WAS A DIVER ON XMAS EVE LIKE HELL ITSELF WHICH MAY OR MAY NOT ACCOUNT FOR THE FACT THAT MY UNCLE SOL INDULGED IN THAT POSSIBLY MOST INEXCUSABLE OF ALL TO USE A HIGHFALOOTIN PHRASE LUXURIES THAT IS OR TO WIT FARMING AND BE IT NEEDLESSLY ADDED MY UNCLE SOL'S FARM FAILED BECAUSE THE CHICKENS ATE THE VEGETABLES SO MY UNCLE SOL HAD A CHICKEN FARM TILL THE SKUNKS ATE THE CHICKENS WHEN MY UNCLE SOL HAD A SKUNK FARM BUT THE SKUNKS CAUGHT COLD AND DIED AND SO MY UNCLE SOL IMITATED THE SKUNKS IN A SUBTLE MANNER OR BY DROWNING HIMSELF IN THE WATERTANK BUT SOMEBODY WHO'D GIVEN MY UNCLE SOL A VICTOR VICTROLA AND RECORDS WHILE HE LIVED PRESENTED TO HIM UPON THE AUSPICIOUS OCCASION OF HIS DECEASE A SCRUMPTIOUS NOT TO MENTION SPLENDIFEROUS FUNERAL WITH TALL BOYS IN BLACK GLOVES AND FLOWERS AND EVERYTHING AND I REMEMBER WE ALL CRIED LIKE THE MISSOURI WHEN MY UNCLE SOL'S COFFIN LURCHED BECAUSE SOMEBODY PRESSED A BUTTON (AND DOWN WENT MY UNCLE SOL AND STARTED A WORM FARM) E. E. CUMMINGS