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	-1151.27739634 Hartree
ZPE	0.371474 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-1150.882475 Hartree
Enthalpy	-1150.881531 Hartree
Free Energy	-1150.961499 Hartree
Cv	88.151 cal/mol-K
Entropy	168.308 cal/mol-K
Dipole Moment	2.2813 Debye
Server	class (134748)
CPU time	19100.2 sec

Step	Energy (au)
0	-1151.19408226
1	-1151.25366334
2	-1151.27154148
3	-1151.27121639
4	-1151.27300991
5	-1151.27366318
6	-1151.27403444
7	-1151.27388488
8	-1151.27452079
9	-1151.27461993
10	-1151.27467554
11	-1151.27468351
12	-1151.27480845
13	-1151.23845705
14	-1151.27524753
15	-1151.27572285
16	-1151.27251051
17	-1151.27636988
18	-1151.27253393
19	-1151.27692564
20	-1151.27713364
21	-1151.27736374
22	-1151.27735464
23	-1151.27738758
24	-1151.27739474
25	-1151.27739572
26	-1151.27739606
27	-1151.27739630
28	-1151.27739634
29	-1151.27739634
30	-1151.27739634
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	0.33944	0.01132249965
b	0.13469	0.00449277480
c	0.11791	0.00393305425

Atom	Symbol	Charge
1	C	-0.310559
2	C	-0.327012
3	C	0.110740
4	C	-0.173922
5	H	0.134302
6	C	-0.173276
7	C	0.110884
8	C	0.120303
9	C	-0.174480
10	C	-0.133628
11	C	-0.125978
12	C	-0.133833
13	C	-0.170628
14	H	0.133579
15	H	0.129711
16	H	0.128166
17	H	0.128044
18	H	0.127710
19	H	0.135063
20	C	0.118354
21	C	-0.176754
22	C	-0.134883
23	C	-0.127623
24	C	-0.134217
25	C	-0.178071
26	H	0.133136
27	H	0.130269
28	H	0.129173
29	H	0.129074
30	H	0.125449
31	H	0.200325
32	C	0.662395
33	O	-0.480023
34	O	-0.446418
35	C	-0.222575
36	H	0.171264
37	H	0.169514
38	H	0.175780
39	C	0.655446
40	O	-0.477380
41	O	-0.456787
42	C	-0.217553
43	H	0.166329
44	H	0.170369
45	H	0.174965
46	H	0.205255

				Show all
Mode	Symmetry	Frequency (cm-1)	IR Intensity	Actions
1	A	23.75 (24.7440)	0.5491
2	A	29.15 (30.3610)	0.7385
3	A	34.93 (36.3812)	0.2220
4	A	36.91 (38.4512)	1.3378
5	A	45.70 (47.6028)	0.1618
6	A	47.85 (49.8415)	1.3807
7	A	69.64 (72.5437)	0.6075
8	A	78.33 (81.5955)	0.0306
9	A	79.13 (82.4268)	0.3031
10	A	126.68 (131.9574)	0.2238
11	A	127.86 (133.1851)	0.2149
12	A	136.30 (141.9824)	0.6661
13	A	139.41 (145.2141)	0.1718
14	A	147.21 (153.3457)	0.1242
15	A	157.25 (163.7975)	1.2812
16	A	172.98 (180.1850)	3.0590
17	A	200.17 (208.5125)	0.3655
18	A	208.87 (217.5761)	0.1209
19	A	253.85 (264.4265)	2.3846
20	A	273.19 (284.5780)	4.6849
21	A	279.18 (290.8094)	5.8063
22	A	296.67 (309.0271)	2.9684
23	A	341.76 (356.0047)	12.9354
24	A	366.57 (381.8422)	17.6307
25	A	392.33 (408.6801)	1.2179
26	A	398.36 (414.9623)	1.0789
27	A	399.67 (416.3206)	0.6444
28	A	426.24 (443.9971)	4.3754
29	A	433.40 (451.4566)	9.0499
30	A	492.15 (512.6540)	4.0563
31	A	523.35 (545.1598)	9.3774
32	A	535.43 (557.7352)	0.5699
33	A	555.52 (578.6654)	1.8260
34	A	565.92 (589.5007)	4.1731
35	A	601.15 (626.2006)	1.0192
36	A	606.30 (631.5672)	1.1191
37	A	610.20 (635.6224)	0.4504
38	A	615.07 (640.6944)	1.0410
39	A	675.57 (703.7195)	16.8517
40	A	677.76 (705.9995)	11.3748
41	A	679.01 (707.3048)	11.9824
42	A	703.63 (732.9441)	5.2578
43	A	726.62 (756.8962)	15.9908
44	A	741.75 (772.6595)	27.4570
45	A	749.78 (781.0164)	62.3735
46	A	750.37 (781.6305)	10.7735
47	A	798.02 (831.2692)	0.9037
48	A	816.27 (850.2793)	0.3202
49	A	817.19 (851.2395)	0.2740
50	A	841.10 (876.1503)	18.6745
51	A	855.02 (890.6491)	13.1326
52	A	878.34 (914.9346)	3.2943
53	A	888.35 (925.3652)	1.5329
54	A	900.98 (938.5244)	2.7685
55	A	909.86 (947.7712)	0.4845
56	A	925.55 (964.1099)	0.2445
57	A	926.63 (965.2367)	0.1317
58	A	928.91 (967.6145)	0.3665
59	A	950.95 (990.5757)	4.3736
60	A	951.98 (991.6493)	0.5525
61	A	952.67 (992.3664)	0.9636
62	A	974.93 (1015.5545)	0.7858
63	A	975.39 (1016.0333)	0.8037
64	A	980.07 (1020.9108)	4.8007
65	A	995.71 (1037.2003)	62.1930
66	A	1008.28 (1050.2948)	14.1728
67	A	1019.72 (1062.2035)	1.1067
68	A	1023.64 (1066.2936)	7.2339
69	A	1038.63 (1081.9041)	7.0540
70	A	1074.04 (1118.7956)	3.0988
71	A	1074.70 (1119.4835)	1.2788
72	A	1099.04 (1144.8315)	12.9611
73	A	1137.28 (1184.6647)	0.5883
74	A	1137.92 (1185.3292)	0.8490
75	A	1146.24 (1193.9986)	0.1468
76	A	1146.36 (1194.1223)	0.0764
77	A	1164.49 (1213.0096)	92.1316
78	A	1168.54 (1217.2285)	4.7805
79	A	1173.39 (1222.2761)	27.7470
80	A	1174.57 (1223.5131)	1.2732
81	A	1179.89 (1229.0557)	182.4418
82	A	1192.50 (1242.1841)	60.0520
83	A	1221.68 (1272.5826)	354.8932
84	A	1235.01 (1286.4690)	64.3410
85	A	1243.85 (1295.6726)	47.4805
86	A	1253.92 (1306.1672)	12.4328
87	A	1271.39 (1324.3665)	2.9874
88	A	1275.25 (1328.3882)	9.9396
89	A	1290.72 (1344.5012)	8.3079
90	A	1296.78 (1350.8136)	4.5646
91	A	1316.67 (1371.5263)	2.3528
92	A	1318.34 (1373.2658)	1.3892
93	A	1342.25 (1398.1821)	19.0743
94	A	1343.31 (1399.2773)	4.1294
95	A	1430.63 (1490.2348)	5.9789
96	A	1431.57 (1491.2169)	7.9376
97	A	1432.76 (1492.4608)	3.9709
98	A	1435.07 (1494.8603)	4.5890
99	A	1451.95 (1512.4468)	5.9735
100	A	1452.26 (1512.7718)	5.4743
101	A	1462.08 (1523.0010)	8.0559
102	A	1463.07 (1524.0277)	8.3370
103	A	1484.31 (1546.1518)	38.0509
104	A	1484.50 (1546.3578)	0.0969
105	A	1545.41 (1609.8018)	7.7655
106	A	1564.55 (1629.7401)	3.5018
107	A	1569.39 (1634.7803)	1.4572
108	A	1593.28 (1659.6629)	18.5838
109	A	1595.45 (1661.9280)	0.0351
110	A	1626.43 (1694.2000)	6.2420
111	A	1738.24 (1810.6695)	176.7502
112	A	1747.86 (1820.6883)	171.3457
113	A	2952.76 (3075.7906)	32.0793
114	A	2954.00 (3077.0856)	13.6452
115	A	2954.61 (3077.7180)	28.7289
116	A	2967.35 (3090.9909)	3.6262
117	A	3026.54 (3152.6479)	16.4081
118	A	3027.64 (3153.7926)	15.1839
119	A	3052.83 (3180.0278)	11.3284
120	A	3053.18 (3180.4005)	3.7563
121	A	3055.89 (3183.2143)	14.2235
122	A	3058.90 (3186.3491)	9.6393
123	A	3059.13 (3186.5903)	27.8126
124	A	3061.00 (3188.5377)	15.4895
125	A	3062.43 (3190.0353)	20.6704
126	A	3071.05 (3199.0089)	2.0317
127	A	3073.91 (3201.9879)	38.2085
128	A	3076.20 (3204.3745)	10.6939
129	A	3080.80 (3209.1712)	50.5332
130	A	3082.37 (3210.8012)	31.8410
131	A	3091.24 (3220.0427)	10.2915
132	A	3096.06 (3225.0667)	8.6914
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

I WOULD TAKE COUNSEL OF MYSELF. I WOULD STOP AND LOOK WITHIN AND LOOKING WITHIN, LOOK BACK, ALSO THAT I MAY LOOK AHEAD WITH CLEARER UNDERSTANDING OF THE WAY I HAVE BEEN MOVING, AND IN WHAT DIRECTION. I NEED TO KNOW IF I AM GOING FORWARD OR RETREATING, WHETHER I HAVE BEEN WASTING, OR ENJOYING THE PRECIOUS MOMENTS OF LIFE. THERE HAVE BEEN FRICTIONS, ANNOYANCES AND SOMETIMES WRATH, BUT WERE THEY BECAUSE I WAS RIGHT AND OTHERS WRONG..... HAVE I HAD MY THOUGHTS TOO SHARPLY FOCUSED ON THAT WHICH PLEASED ME, SERVED MY SELF-ESTEEM, UNDERGIRDED MY SECURITY, OF WHICH I DID NOT INQUIRE WHETHER IT SERVED OR HAMPERED OTHERS..... HAVE I BEEN TRYING TO STOP THE CLOCK TO HOLD THE WORLD IN PERPETUATION OF WHAT WAS AN IS ALREADY SLIPPING AWAY..... HAVE I BEEN CRITICAL OF OTHERS FOR WHAT REALLY NEEDED CHANGING IN ME... LET ME INDEED TAKE COUNSEL OF MYSELF AND SET MY DIRECTIONS STRAIGHT. R.T. WESTON AS ADAPTED BY D. OSBORN 1967