WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Method	B3LYP
Stoichiometry	C22H20O4
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-1151.26195743 Hartree
ZPE	0.371065 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-1150.867380 Hartree
Enthalpy	-1150.866436 Hartree
Free Energy	-1150.946971 Hartree
Cv	88.200 cal/mol-K
Entropy	169.501 cal/mol-K
Dipole Moment	2.0500 Debye
Server	class (134745)
CPU time	25683.2 sec

Step	Energy (au)
0	-1151.15273792
1	-1151.21076620
2	-1151.12623043
3	-1151.23629921
4	-1151.24029742
5	-1151.24046813
6	-1151.24493651
7	-1151.24983124
8	-1151.25249046
9	-1151.25540371
10	-1151.25764285
11	-1151.25908900
12	-1151.26076310
13	-1151.26135559
14	-1151.26162377
15	-1151.26186822
16	-1151.26192609
17	-1151.26193765
18	-1151.26194353
19	-1151.26194724
20	-1151.26194891
21	-1151.26195160
22	-1151.26195395
23	-1151.26195598
24	-1151.26195711
25	-1151.26195739
26	-1151.26195743
27	-1151.26195743
28	-1151.26195743
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	0.27262	0.00909362436
b	0.17959	0.00599047759
c	0.13403	0.00447075957

Atom	Symbol	Charge
1	C	-0.289988
2	C	-0.112729
3	C	-0.094458
4	C	-0.289821
5	C	0.034642
6	C	0.057799
7	C	0.584165
8	O	-0.486896
9	O	-0.433245
10	C	-0.219348
11	H	0.166401
12	H	0.167226
13	H	0.172651
14	C	0.616889
15	O	-0.483283
16	O	-0.475698
17	C	-0.215069
18	H	0.164603
19	H	0.172959
20	H	0.173688
21	H	0.166473
22	C	0.189527
23	C	-0.176517
24	C	-0.128169
25	C	-0.129257
26	C	-0.131282
27	C	-0.186466
28	H	0.138728
29	H	0.127075
30	H	0.126702
31	H	0.128313
32	H	0.127140
33	H	0.136251
34	H	0.137362
35	H	0.183660
36	C	0.159626
37	C	-0.179149
38	C	-0.131915
39	C	-0.127905
40	C	-0.131375
41	C	-0.193347
42	H	0.145214
43	H	0.131406
44	H	0.130059
45	H	0.131737
46	H	0.145620

				Show all
Mode	Symmetry	Frequency (cm-1)	IR Intensity	Actions
1	A	12.85 (13.3882)	0.8357
2	A	27.12 (28.2544)	0.6930
3	A	30.84 (32.1272)	0.1931
4	A	36.68 (38.2126)	0.7427
5	A	49.96 (52.0448)	0.2650
6	A	57.64 (60.0409)	0.2504
7	A	60.52 (63.0421)	0.2976
8	A	80.29 (83.6391)	1.5342
9	A	91.65 (95.4718)	0.2787
10	A	102.62 (106.8996)	1.2004
11	A	128.37 (133.7181)	1.5995
12	A	130.35 (135.7817)	0.6486
13	A	136.44 (142.1242)	1.5673
14	A	146.37 (152.4678)	0.4266
15	A	172.84 (180.0410)	0.9498
16	A	194.38 (202.4796)	0.7950
17	A	219.09 (228.2165)	1.2364
18	A	234.81 (244.5904)	0.3887
19	A	241.51 (251.5749)	0.1741
20	A	253.02 (263.5674)	0.2871
21	A	273.38 (284.7663)	7.1781
22	A	303.06 (315.6881)	13.3334
23	A	312.62 (325.6453)	1.1181
24	A	346.36 (360.7928)	9.1046
25	A	365.97 (381.2178)	1.7450
26	A	393.51 (409.9051)	2.7860
27	A	400.00 (416.6712)	0.0148
28	A	403.84 (420.6615)	0.5749
29	A	407.93 (424.9244)	4.1974
30	A	480.64 (500.6650)	3.6748
31	A	514.13 (535.5569)	19.9671
32	A	528.84 (550.8789)	2.4020
33	A	565.81 (589.3836)	2.8985
34	A	589.96 (614.5387)	2.9550
35	A	607.74 (633.0582)	0.9378
36	A	608.47 (633.8274)	0.2421
37	A	640.88 (667.5839)	9.5151
38	A	652.57 (679.7583)	9.0833
39	A	667.75 (695.5699)	15.0511
40	A	685.35 (713.9067)	51.9228
41	A	690.30 (719.0674)	5.8747
42	A	715.98 (745.8123)	5.4151
43	A	723.88 (754.0463)	21.9918
44	A	740.54 (771.3980)	18.1291
45	A	748.26 (779.4324)	21.3245
46	A	767.21 (799.1807)	5.6142
47	A	805.37 (838.9278)	8.9967
48	A	818.49 (852.5890)	17.3393
49	A	824.31 (858.6593)	2.0715
50	A	830.86 (865.4812)	2.7301
51	A	832.31 (866.9898)	3.0861
52	A	834.06 (868.8098)	21.9216
53	A	886.99 (923.9491)	3.3311
54	A	897.93 (935.3389)	4.6491
55	A	908.28 (946.1239)	7.4472
56	A	929.69 (968.4284)	0.3883
57	A	937.56 (976.6205)	1.6252
58	A	940.70 (979.8998)	19.6521
59	A	953.72 (993.4587)	0.9884
60	A	959.24 (999.2062)	0.2056
61	A	963.03 (1003.1545)	0.0699
62	A	976.51 (1017.1952)	1.9919
63	A	978.66 (1019.4356)	1.4101
64	A	980.93 (1021.7971)	0.4842
65	A	986.42 (1027.5164)	19.2163
66	A	1017.18 (1059.5626)	3.7187
67	A	1018.49 (1060.9259)	3.1532
68	A	1042.65 (1086.0963)	20.9461
69	A	1053.68 (1097.5884)	62.9434
70	A	1069.58 (1114.1424)	6.5210
71	A	1070.56 (1115.1668)	12.2369
72	A	1125.82 (1172.7245)	42.7629
73	A	1134.68 (1181.9630)	0.5416
74	A	1136.47 (1183.8187)	0.6145
75	A	1144.66 (1192.3520)	0.1587
76	A	1145.32 (1193.0443)	0.0547
77	A	1154.73 (1202.8468)	2.0968
78	A	1162.30 (1210.7261)	3.6885
79	A	1166.27 (1214.8676)	2.8666
80	A	1168.61 (1217.2984)	2.3330
81	A	1170.06 (1218.8168)	0.7339
82	A	1173.30 (1222.1914)	10.8935
83	A	1174.32 (1223.2489)	10.3264
84	A	1218.94 (1269.7294)	9.7636
85	A	1225.53 (1276.5930)	14.3630
86	A	1236.74 (1288.2666)	145.7995
87	A	1255.72 (1308.0396)	574.8762
88	A	1288.75 (1342.4478)	7.4885
89	A	1306.30 (1360.7305)	14.5027
90	A	1309.41 (1363.9683)	2.2846
91	A	1314.71 (1369.4872)	13.5657
92	A	1324.09 (1379.2638)	2.1241
93	A	1335.53 (1391.1820)	12.8864
94	A	1367.59 (1424.5772)	0.8256
95	A	1429.74 (1489.3109)	11.4477
96	A	1432.55 (1492.2420)	14.2967
97	A	1441.53 (1501.5891)	6.2722
98	A	1441.78 (1501.8563)	5.3344
99	A	1450.18 (1510.6086)	4.8445
100	A	1452.75 (1513.2807)	3.9338
101	A	1460.29 (1521.1370)	6.5532
102	A	1463.33 (1524.2975)	8.7416
103	A	1482.25 (1544.0114)	14.4377
104	A	1482.61 (1544.3905)	10.1129
105	A	1577.73 (1643.4716)	0.9903
106	A	1578.96 (1644.7478)	0.6219
107	A	1594.32 (1660.7535)	10.1104
108	A	1594.84 (1661.2907)	2.5138
109	A	1623.20 (1690.8289)	26.5256
110	A	1679.33 (1749.3026)	5.0452
111	A	1719.53 (1791.1742)	275.9946
112	A	1735.39 (1807.7026)	162.3814
113	A	2880.71 (3000.7407)	7.2521
114	A	2917.79 (3039.3617)	10.7509
115	A	2952.19 (3075.2003)	22.1521
116	A	2953.40 (3076.4557)	43.3365
117	A	3024.72 (3150.7541)	19.5778
118	A	3026.02 (3152.1082)	15.9355
119	A	3040.53 (3167.2192)	4.8565
120	A	3048.83 (3175.8626)	3.7720
121	A	3051.87 (3179.0319)	1.3151
122	A	3054.81 (3182.0945)	0.7510
123	A	3055.49 (3182.8019)	14.2272
124	A	3056.26 (3183.6002)	12.9347
125	A	3058.81 (3186.2646)	2.2873
126	A	3060.89 (3188.4312)	25.9110
127	A	3064.22 (3191.8967)	17.2973
128	A	3067.33 (3195.1370)	26.1423
129	A	3072.12 (3200.1204)	52.5332
130	A	3075.89 (3204.0529)	5.0722
131	A	3079.84 (3208.1654)	21.8522
132	A	3082.18 (3210.6014)	19.8264
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

LET US LEARN TO DREAM, GENTLEMEN, THEN PERHAPS WE SHALL DISCOVER THE TRUTH; BUT LET US BEWARE OF PUBLISHING OUR DREAMS ABROAD BEFORE THEY HAVE BEEN SCRUTINIZED BY OUR VIGILANT INTELLECT ... LET US ALWAYS ALLOW THE FRUIT TO HANG UNTIL IT IS RIPE. UNRIPE FRUIT BRINGS EVEN THE GROWER BUT LITTLE PROFIT; IT DAMAGES THE HEALTH OF THOSE WHO CONSUME IT; IT ENDANGERS PARTICULARLY THE YOUTH WHO CANNOT YET DISTINGUISH BETWEEN RIPE AND UNRIPE FRUIT. -- KEKULE, 1890