WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C43H30O
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-1731.81693691 Hartree
ZPE	0.595045 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-1731.187386 Hartree
Enthalpy	-1731.186442 Hartree
Free Energy	-1731.290273 Hartree
Cv	139.019 cal/mol-K
Entropy	218.532 cal/mol-K
Dipole Moment	2.8855 Debye
Server	default (2765609)
CPU time	222804.8 sec

Step	Energy
0	-1731.60578015
1	-1731.71700075
2	-1731.78586322
3	-1731.80086728
4	-1731.81022514
5	-1731.81260079
6	-1731.81311658
7	-1731.81422116
8	-1731.81443004
9	-1731.81449348
10	-1731.81452252
11	-1731.81455138
12	-1731.81457602
13	-1731.81461132
14	-1731.81461470
15	-1731.81476982
16	-1731.78165018
17	-1731.81568201
18	-1731.81510971
19	-1731.80334137
20	-1731.80262472
21	-1731.81588825
22	-1731.81624004
23	-1731.81600887
24	-1731.81666855
25	-1731.81641151
26	-1731.81672128
27	-1731.81687431
28	-1731.81685737
29	-1731.81692405
30	-1731.81693169
31	-1731.81693040
32	-1731.81693607
33	-1731.81693660
34	-1731.81693685
35	-1731.81693690
36	-1731.81693691
37	-1731.81693691
38	-1731.81693691
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	0.09577	0.00319454334
b	0.08181	0.00272888786
c	0.06216	0.00207343442

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	23.9706	0.0019
2	A	26.8951	0.0749
3	A	31.7537	0.0298
4	A	35.0255	0.0197
5	A	39.8667	0.0046
6	A	47.6897	0.1656
7	A	49.4845	0.1051
8	A	53.5805	0.0349
9	A	58.6782	0.1574
10	A	60.8466	0.2734
11	A	63.5012	0.0609
12	A	65.8106	0.0865
13	A	68.6911	0.0248
14	A	79.4987	0.1475
15	A	84.5649	0.0039
16	A	88.8188	0.0235
17	A	141.6731	0.1448
18	A	147.7522	0.2859
19	A	156.6018	0.5330
20	A	202.3987	0.7009
21	A	212.0250	0.0650
22	A	219.9898	0.2582
23	A	221.0542	0.1158
24	A	233.7987	0.1999
25	A	236.1688	0.9408
26	A	239.5210	0.6332
27	A	249.2332	0.8080
28	A	256.5228	0.5411
29	A	264.3750	0.3778
30	A	270.9178	0.3574
31	A	277.6167	0.6625
32	A	296.1760	3.6309
33	A	361.6303	0.0798
34	A	390.5789	0.1279
35	A	415.0175	0.1844
36	A	415.3717	0.1753
37	A	415.9881	0.3256
38	A	417.3805	0.0474
39	A	418.6481	0.1410
40	A	422.1915	0.0498
41	A	449.2471	0.6546
42	A	457.2639	0.5571
43	A	494.1628	4.9716
44	A	509.4004	4.5561
45	A	512.8666	0.6926
46	A	521.1122	2.5964
47	A	552.3744	16.5266
48	A	557.8077	24.3582
49	A	590.7797	0.4686
50	A	627.1315	1.8852
51	A	630.0527	0.6058
52	A	631.3503	0.1689
53	A	633.8591	0.4290
54	A	634.7226	0.4166
55	A	636.9787	1.2788
56	A	639.1852	0.3859
57	A	646.2520	8.3539
58	A	655.3865	0.1822
59	A	656.2221	1.9143
60	A	676.3111	0.6931
61	A	692.4586	5.1766
62	A	696.4358	1.3701
63	A	706.6812	3.8886
64	A	709.5867	21.1805
65	A	712.5415	11.3335
66	A	713.3359	32.5522
67	A	714.8476	41.4129
68	A	718.7888	35.3335
69	A	724.8239	23.2922
70	A	738.3295	29.3497
71	A	749.3931	5.9763
72	A	767.4474	0.6566
73	A	779.4119	5.9612
74	A	783.0765	10.4012
75	A	788.4345	25.7020
76	A	814.8838	5.3530
77	A	823.6315	22.3220
78	A	829.0081	5.5161
79	A	855.7457	4.3552
80	A	857.3670	2.2308
81	A	858.2011	1.1749
82	A	859.5812	0.3556
83	A	861.4400	0.0389
84	A	865.8178	0.2783
85	A	869.9956	0.0098
86	A	891.6480	14.6533
87	A	892.6980	19.3902
88	A	923.9479	18.0757
89	A	930.0257	2.6423
90	A	932.0573	13.9338
91	A	933.9500	4.1126
92	A	939.4366	3.2973
93	A	942.1335	3.8727
94	A	944.7466	1.9711
95	A	967.0450	0.4153
96	A	967.3609	0.1244
97	A	968.7474	0.0774
98	A	970.5428	1.0814
99	A	978.6904	0.0754
100	A	981.4606	0.7691
101	A	985.7400	7.7166
102	A	993.7005	0.3471
103	A	994.5827	0.4029
104	A	995.4842	0.1008
105	A	995.9597	1.6137
106	A	998.8827	0.1581
107	A	1005.3964	4.4888
108	A	1016.8184	0.2862
109	A	1017.0060	1.4044
110	A	1017.5276	2.4352
111	A	1019.7218	0.6645
112	A	1020.0208	0.7410
113	A	1020.1999	0.9312
114	A	1023.7812	0.8790
115	A	1040.2716	12.8387
116	A	1054.2782	0.3987
117	A	1057.5587	8.9958
118	A	1059.8387	3.4885
119	A	1060.7147	2.1566
120	A	1072.9045	0.2965
121	A	1074.2054	1.9877
122	A	1085.3914	0.4576
123	A	1098.2828	3.7579
124	A	1110.5602	0.3183
125	A	1111.4810	2.0868
126	A	1114.7217	4.8945
127	A	1120.6470	5.3852
128	A	1124.0073	3.2919
129	A	1130.0861	0.7515
130	A	1192.9714	0.0236
131	A	1193.1230	0.0234
132	A	1193.2201	0.0256
133	A	1194.0723	0.0571
134	A	1194.4485	0.2431
135	A	1194.7525	0.0901
136	A	1207.1336	3.8744
137	A	1214.5403	0.0859
138	A	1215.4084	0.2721
139	A	1216.1806	0.3360
140	A	1221.8350	0.9422
141	A	1222.3542	1.3658
142	A	1225.2293	5.1446
143	A	1228.4217	5.5703
144	A	1284.7697	0.6440
145	A	1312.1138	4.4575
146	A	1319.8489	1.2130
147	A	1328.1822	0.1907
148	A	1329.9140	0.3754
149	A	1330.9799	0.3043
150	A	1334.7177	1.0796
151	A	1338.3381	1.0527
152	A	1345.5766	0.3464
153	A	1349.2701	0.2028
154	A	1364.9305	0.1323
155	A	1365.2210	0.4088
156	A	1366.2133	0.6268
157	A	1372.0421	1.0439
158	A	1376.5759	4.0391
159	A	1376.8451	0.5738
160	A	1486.7874	2.3464
161	A	1487.5539	4.7988
162	A	1488.0658	6.1058
163	A	1489.8172	5.2793
164	A	1492.4518	7.2161
165	A	1493.2049	1.7853
166	A	1535.7992	15.6870
167	A	1539.1840	6.3382
168	A	1543.9984	5.5697
169	A	1545.6565	25.1958
170	A	1549.3195	11.6128
171	A	1550.8746	12.7336
172	A	1620.0554	4.7506
173	A	1628.8017	0.3367
174	A	1631.0484	1.7238
175	A	1631.8667	5.3345
176	A	1635.9716	2.0338
177	A	1636.7206	1.1074
178	A	1643.6839	1.2119
179	A	1652.4392	2.1657
180	A	1658.2595	4.2511
181	A	1659.1704	5.2351
182	A	1660.2244	8.2701
183	A	1664.0575	2.4379
184	A	1664.9966	11.5660
185	A	1666.4867	1.9734
186	A	1869.8964	306.7964
187	A	3179.2065	0.7352
188	A	3179.7982	0.4853
189	A	3180.8618	0.5197
190	A	3181.2707	0.6615
191	A	3182.2061	0.3952
192	A	3182.5427	0.5800
193	A	3190.0444	3.0232
194	A	3190.2053	12.9416
195	A	3190.2245	12.7106
196	A	3190.6848	14.0952
197	A	3191.4499	8.3727
198	A	3192.4987	12.1306
199	A	3200.5233	31.7002
200	A	3200.7503	27.5030
201	A	3202.4873	58.6243
202	A	3202.7083	35.4876
203	A	3203.5912	35.8118
204	A	3205.8416	45.7191
205	A	3207.9348	8.4193
206	A	3208.4888	33.1822
207	A	3212.4339	18.5476
208	A	3213.3515	11.5784
209	A	3213.6345	9.2593
210	A	3213.6755	12.8277
211	A	3215.8998	2.3196
212	A	3216.4739	6.8255
213	A	3228.4940	6.9241
214	A	3231.8830	5.2521
215	A	3246.0575	5.6690
216	A	3254.4313	3.1642
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

I WANT TO KNOW HOW GOD CREATED THE WORLD. I AM NOT INTERESTED IN THIS OR THAT PHENOMENON, IN THE SPECTRUM OF THIS OR THAT ELEMENT. I WANT TO KNOW HIS THOUGHTS, THE REST ARE DETAILS. -- ALBERT EINSTEIN