WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Method	B3LYP
Stoichiometry	C22H18O4
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-1150.09570461 Hartree
ZPE	0.347892 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-1149.724789 Hartree
Enthalpy	-1149.723845 Hartree
Free Energy	-1149.801919 Hartree
Cv	86.525 cal/mol-K
Entropy	164.321 cal/mol-K
Dipole Moment	0.1237 Debye
Server	class (134746)
CPU time	26376.9 sec

Step	Energy (au)
0	-1149.59540918
1	-1149.85306539
2	-1149.97202667
3	-1150.01924753
4	-1150.03905890
5	-1150.03842752
6	-1150.04804889
7	-1150.05148113
8	-1150.05326089
9	-1150.06879959
10	-1150.07478487
11	-1150.07832486
12	-1150.08248650
13	-1150.08654455
14	-1150.08125132
15	-1150.09217476
16	-1150.09289086
17	-1150.09451299
18	-1150.09455250
19	-1150.09468890
20	-1150.09500320
21	-1150.09513323
22	-1150.09521808
23	-1150.09531967
24	-1150.09550841
25	-1150.09557375
26	-1150.09563576
27	-1150.09567492
28	-1150.09569540
29	-1150.09570054
30	-1150.09570363
31	-1150.09570437
32	-1150.09570461
33	-1150.09570461
34	-1150.09570461
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	0.36751	0.01225881406
b	0.13636	0.00454848000
c	0.10755	0.00358748184

Atom	Symbol	Charge
1	C	-0.221522
2	O	-0.448629
3	C	0.516931
4	C	0.044921
5	C	0.057021
6	C	-0.174006
7	C	-0.174005
8	C	0.057077
9	C	0.044894
10	C	0.516954
11	O	-0.448643
12	C	-0.221523
13	H	0.168357
14	H	0.173486
15	H	0.169887
16	O	-0.465282
17	C	0.081602
18	C	-0.162386
19	C	-0.133093
20	C	-0.123546
21	C	-0.133500
22	C	-0.165600
23	H	0.141584
24	H	0.131136
25	H	0.130803
26	H	0.132091
27	H	0.134954
28	H	0.144758
29	H	0.144763
30	C	0.081616
31	C	-0.162373
32	C	-0.133101
33	C	-0.123543
34	C	-0.133501
35	C	-0.165562
36	H	0.141569
37	H	0.131135
38	H	0.130800
39	H	0.132089
40	H	0.134957
41	O	-0.465266
42	H	0.168357
43	H	0.173468
44	H	0.169869

				Show all
Mode	Symmetry	Frequency (cm-1)	IR Intensity	Actions
1	A	34.01 (35.4225)	0.1204
2	A	34.25 (35.6786)	0.5719
3	A	37.85 (39.4222)	2.0933
4	A	49.84 (51.9171)	0.0697
5	A	51.28 (53.4169)	0.2793
6	A	56.57 (58.9253)	0.0016
7	A	71.28 (74.2468)	0.2628
8	A	88.51 (92.1945)	0.5499
9	A	96.68 (100.7106)	0.5231
10	A	114.33 (119.0913)	2.1355
11	A	125.80 (131.0463)	0.2840
12	A	129.04 (134.4211)	1.9371
13	A	142.78 (148.7337)	0.0003
14	A	146.00 (152.0790)	0.0392
15	A	203.36 (211.8294)	0.0636
16	A	204.22 (212.7301)	5.0857
17	A	216.52 (225.5380)	0.2715
18	A	238.11 (248.0321)	0.2983
19	A	245.14 (255.3568)	1.1163
20	A	245.42 (255.6434)	1.2461
21	A	257.04 (267.7449)	2.7020
22	A	299.86 (312.3576)	8.0532
23	A	334.61 (348.5555)	22.1627
24	A	363.84 (379.0025)	2.1588
25	A	375.28 (390.9127)	1.9857
26	A	401.96 (418.7044)	0.0488
27	A	402.15 (418.9066)	0.1378
28	A	404.92 (421.7900)	5.8847
29	A	435.29 (453.4316)	0.4181
30	A	511.30 (532.6042)	6.7160
31	A	518.27 (539.8629)	4.9357
32	A	541.68 (564.2468)	12.1421
33	A	565.34 (588.8967)	3.7639
34	A	608.32 (633.6665)	1.2324
35	A	609.97 (635.3840)	0.7764
36	A	614.36 (639.9574)	2.9513
37	A	628.33 (654.5126)	2.8400
38	A	677.63 (705.8655)	7.5834
39	A	686.01 (714.5907)	29.2710
40	A	689.20 (717.9151)	16.8232
41	A	697.38 (726.4415)	16.9738
42	A	705.16 (734.5405)	0.7793
43	A	742.79 (773.7398)	19.1282
44	A	748.04 (779.2076)	30.7552
45	A	756.65 (788.1734)	19.7612
46	A	769.65 (801.7219)	22.7069
47	A	782.54 (815.1412)	0.1780
48	A	826.90 (861.3499)	4.8324
49	A	828.07 (862.5734)	0.0854
50	A	829.34 (863.8968)	7.9537
51	A	843.41 (878.5470)	0.1423
52	A	844.27 (879.4489)	8.7947
53	A	895.48 (932.7865)	2.1124
54	A	898.66 (936.1081)	1.2788
55	A	931.93 (970.7649)	0.3932
56	A	931.99 (970.8201)	1.0973
57	A	936.05 (975.0541)	0.0041
58	A	948.29 (987.7989)	17.0332
59	A	956.59 (996.4483)	0.9193
60	A	957.20 (997.0821)	0.3864
61	A	965.54 (1005.7720)	10.7631
62	A	976.91 (1017.6164)	2.3357
63	A	977.11 (1017.8279)	1.2678
64	A	1011.58 (1053.7326)	6.9426
65	A	1016.34 (1058.6824)	4.1892
66	A	1047.62 (1091.2682)	8.5513
67	A	1056.13 (1100.1368)	62.6077
68	A	1068.45 (1112.9705)	7.1164
69	A	1069.97 (1114.5544)	5.0937
70	A	1108.43 (1154.6179)	54.9059
71	A	1135.94 (1183.2662)	0.3966
72	A	1136.07 (1183.4076)	1.5454
73	A	1140.96 (1188.4997)	97.4659
74	A	1146.02 (1193.7723)	0.1092
75	A	1146.02 (1193.7733)	0.0270
76	A	1168.35 (1217.0339)	1.8773
77	A	1168.59 (1217.2852)	2.1206
78	A	1171.74 (1220.5589)	17.6554
79	A	1172.40 (1221.2473)	17.7419
80	A	1216.70 (1267.3944)	481.4394
81	A	1233.20 (1284.5795)	89.1639
82	A	1244.11 (1295.9429)	0.4505
83	A	1273.26 (1326.3143)	25.5889
84	A	1283.50 (1336.9781)	10.9328
85	A	1283.86 (1337.3490)	0.9632
86	A	1288.38 (1342.0582)	106.1959
87	A	1313.01 (1367.7233)	0.6132
88	A	1314.24 (1368.9967)	0.0489
89	A	1369.62 (1426.6877)	22.3051
90	A	1425.44 (1484.8291)	12.3671
91	A	1429.34 (1488.9004)	13.9869
92	A	1429.51 (1489.0755)	4.0950
93	A	1436.64 (1496.5042)	12.3046
94	A	1446.45 (1506.7183)	30.0592
95	A	1451.08 (1511.5445)	0.0522
96	A	1452.33 (1512.8449)	6.4645
97	A	1460.48 (1521.3343)	8.6560
98	A	1465.27 (1526.3272)	3.4549
99	A	1483.72 (1545.5421)	0.0571
100	A	1488.78 (1550.8151)	7.3421
101	A	1535.28 (1599.2454)	5.5247
102	A	1570.82 (1636.2733)	0.4908
103	A	1573.65 (1639.2172)	1.4982
104	A	1573.75 (1639.3244)	0.2123
105	A	1596.47 (1662.9892)	0.1891
106	A	1596.68 (1663.2061)	7.5358
107	A	1751.80 (1824.7944)	6.2219
108	A	1753.00 (1826.0373)	402.6914
109	A	2951.90 (3074.8990)	7.5801
110	A	2952.91 (3075.9478)	53.9561
111	A	3023.72 (3149.7129)	32.2821
112	A	3025.37 (3151.4242)	4.2154
113	A	3053.20 (3180.4138)	7.6608
114	A	3053.24 (3180.4539)	0.1951
115	A	3055.94 (3183.2708)	6.3310
116	A	3056.15 (3183.4869)	21.7141
117	A	3058.88 (3186.3294)	0.8083
118	A	3058.97 (3186.4251)	0.9442
119	A	3066.41 (3194.1753)	33.2056
120	A	3067.43 (3195.2391)	1.2311
121	A	3068.33 (3196.1822)	6.9310
122	A	3073.64 (3201.7114)	20.9305
123	A	3073.84 (3201.9174)	40.4402
124	A	3081.94 (3210.3514)	1.1189
125	A	3082.26 (3210.6921)	50.0140
126	A	3083.25 (3211.7205)	12.3233
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

THE FIRST MORNING OF CREATION WROTE WHAT THE LAST DAWN OF RECKONING SHALL READ. -- OMAR KHAYYAM