WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Method	B3LYP
Stoichiometry	C15H15NO2
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-785.817056897 Hartree
ZPE	0.268241 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-785.534339 Hartree
Enthalpy	-785.533395 Hartree
Free Energy	-785.590611 Hartree
Cv	58.110 cal/mol-K
Entropy	120.422 cal/mol-K
Dipole Moment	1.9440 Debye
Server	class (94452)
CPU time	2764.8 sec

Step	Energy (au)
0	-785.746701659
1	-785.793363570
2	-785.800118041
3	-785.806347448
4	-785.815809618
5	-785.816874685
6	-785.817031581
7	-785.817052185
8	-785.817056557
9	-785.817056897
10	-785.817056897
11	-785.817056897
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	1.32902	0.04433133538
b	0.15865	0.00529199437
c	0.14199	0.00473627659

Atom	Symbol	Charge
1	C	-0.214465
2	O	-0.493666
3	C	0.353313
4	C	-0.203063
5	C	-0.146530
6	C	-0.200791
7	C	0.093279
8	C	0.254532
9	O	-0.642030
10	H	0.440140
11	C	0.102671
12	N	-0.609801
13	C	0.301459
14	C	-0.154443
15	C	-0.193417
16	C	0.184493
17	C	-0.189790
18	C	-0.156234
19	H	0.140669
20	H	0.127141
21	C	-0.531959
22	H	0.157275
23	H	0.163923
24	H	0.163923
25	H	0.125333
26	H	0.132785
27	H	0.137727
28	H	0.124618
29	H	0.127250
30	H	0.134820
31	H	0.172157
32	H	0.149340
33	H	0.149340

				Show all
Mode	Symmetry	Frequency (cm-1)	IR Intensity	Actions
1	A"	-40.54 (-42.2333)	0.4202
2	A"	-22.22 (-23.1449)	0.0814
3	A"	37.04 (38.5867)	2.0450
4	A'	61.81 (64.3827)	0.5975
5	A"	74.80 (77.9202)	2.8075
6	A"	111.68 (116.3297)	1.1666
7	A"	147.67 (153.8196)	0.0600
8	A'	171.04 (178.1622)	0.2286
9	A"	201.19 (209.5757)	0.0244
10	A'	218.80 (227.9210)	2.8128
11	A"	231.25 (240.8831)	0.2922
12	A'	270.08 (281.3290)	3.3452
13	A"	282.57 (294.3460)	1.5142
14	A"	320.37 (333.7208)	0.3782
15	A'	339.47 (353.6123)	0.0596
16	A'	356.67 (371.5361)	0.3669
17	A"	357.92 (372.8354)	2.5053
18	A"	402.96 (419.7480)	0.0985
19	A'	472.80 (492.4956)	1.4132
20	A'	475.64 (495.4569)	4.7864
21	A"	493.84 (514.4182)	3.1063
22	A'	499.43 (520.2371)	7.4641
23	A"	535.70 (558.0159)	2.6508
24	A'	563.77 (587.2586)	5.5980
25	A"	564.01 (587.5141)	2.7455
26	A'	599.32 (624.2888)	3.6202
27	A'	631.30 (657.6011)	0.3325
28	A"	689.21 (717.9296)	3.9402
29	A"	697.77 (726.8414)	12.8351
30	A'	708.42 (737.9404)	18.7702
31	A"	741.63 (772.5311)	28.1437
32	A'	760.38 (792.0628)	6.7685
33	A"	792.06 (825.0580)	31.4331
34	A"	797.64 (830.8767)	40.9925
35	A"	816.56 (850.5805)	52.7798
36	A'	821.41 (855.6361)	5.8753
37	A"	843.41 (878.5537)	0.2567
38	A'	848.74 (884.1074)	13.8679
39	A"	899.30 (936.7741)	0.2296
40	A"	913.66 (951.7343)	0.0054
41	A"	927.48 (966.1302)	2.0002
42	A"	950.28 (989.8799)	4.8180
43	A'	964.38 (1004.5627)	39.6689
44	A'	977.88 (1018.6231)	4.7801
45	A'	993.88 (1035.2889)	2.4418
46	A"	1031.63 (1074.6157)	4.6800
47	A'	1072.35 (1117.0277)	19.4646
48	A'	1095.76 (1141.4165)	27.4667
49	A'	1107.34 (1153.4797)	8.8845
50	A"	1138.02 (1185.4348)	0.8502
51	A'	1153.99 (1202.0752)	1.8718
52	A'	1161.75 (1210.1529)	13.8487
53	A'	1177.27 (1226.3246)	7.3921
54	A'	1184.03 (1233.3697)	90.2675
55	A'	1194.21 (1243.9728)	10.5725
56	A'	1228.92 (1280.1247)	4.7004
57	A'	1249.74 (1301.8110)	436.1534
58	A'	1276.87 (1330.0691)	29.6430
59	A'	1289.48 (1343.2055)	16.8283
60	A'	1298.84 (1352.9565)	2.9213
61	A'	1337.09 (1392.8043)	17.4930
62	A'	1359.61 (1416.2601)	27.7902
63	A'	1385.47 (1443.1964)	2.4877
64	A'	1404.09 (1462.5976)	5.3973
65	A'	1420.16 (1479.3326)	19.7813
66	A'	1438.02 (1497.9337)	131.2259
67	A"	1454.02 (1514.6082)	5.5299
68	A'	1457.02 (1517.7325)	204.5863
69	A"	1460.03 (1520.8615)	5.3486
70	A'	1463.14 (1524.1083)	9.0080
71	A'	1473.32 (1534.7036)	8.2946
72	A'	1484.73 (1546.5963)	18.0611
73	A'	1497.86 (1560.2739)	56.2516
74	A'	1558.82 (1623.7748)	22.5120
75	A'	1570.68 (1636.1214)	14.2999
76	A'	1588.87 (1655.0681)	96.4188
77	A'	1615.16 (1682.4563)	26.1226
78	A'	1619.01 (1686.4682)	133.2308
79	A'	2897.89 (3018.6354)	78.1662
80	A'	2919.81 (3041.4667)	46.0134
81	A'	2949.95 (3072.8671)	69.9556
82	A"	2952.30 (3075.3120)	47.1670
83	A"	2968.21 (3091.8866)	20.2701
84	A'	3000.47 (3125.4865)	17.7770
85	A'	3015.14 (3140.7755)	405.6118
86	A'	3030.94 (3157.2331)	24.0262
87	A'	3046.82 (3173.7658)	21.3380
88	A'	3054.75 (3182.0302)	7.3907
89	A'	3055.47 (3182.7781)	21.8844
90	A'	3075.94 (3204.1073)	5.4742
91	A'	3076.74 (3204.9344)	29.1380
92	A'	3080.28 (3208.6202)	8.0150
93	A'	3097.13 (3226.1819)	13.7991
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

YE HAVE SOWN MUCH, AND BRING IN LITTLE. YE EAT, BUT YE HAVE NOT ENOUGH. YE DRINK, BUT YE ARE NOT FILLED WITH DRINK. YE CLOTHE YOU, BUT THERE IS NONE WARM. AND HE THAT EARNETH WAGES EARNETH WAGES TO PUT IT INTO A BAG WITH HOLES. HAGGAI I,6