WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C26H16
Symmetry	C2
Basis	6-31G(d)
RB3LYP Energy	-1000.44296157 Hartree
ZPE	0.335123 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-1000.090496 Hartree
Enthalpy	-1000.089552 Hartree
Free Energy	-1000.151373 Hartree
Cv	75.570 cal/mol-K
Entropy	130.115 cal/mol-K
Dipole Moment	0.0115 Debye
Server	batch (396405)
CPU time	10708 sec

Geometry Sequence Energies

Step	Energy
0	-1000.28052797
1	-1000.38328698
2	-1000.42824163
3	-1000.42800895
4	-1000.43996274
5	-1000.44258436
6	-1000.44292702
7	-1000.44295746
8	-1000.44296132
9	-1000.44296157
10	-1000.44296157
11	-1000.44296157
Animation speed
Loop	None Loop Cycle

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	0.134201
2	C	-0.201308
3	C	-0.129581
4	C	-0.135883
5	C	-0.178653
6	C	0.070519
7	C	-0.046720
8	C	0.135985
9	C	-0.198513
10	C	-0.188247
11	H	0.129763
12	H	0.130175
13	C	-0.193178
14	C	-0.192386
15	C	0.138043
16	C	-0.005563
17	C	-0.046720
18	C	0.135985
19	C	-0.193178
20	C	-0.192386
21	H	0.131552
22	H	0.130479
23	C	-0.198513
24	C	-0.188247
25	C	0.134201
26	C	0.070519
27	C	-0.178653
28	C	-0.135883
29	C	-0.129581
30	C	-0.201308
31	H	0.127086
32	H	0.128436
33	H	0.130029
34	H	0.150004
35	H	0.129763
36	H	0.130175
37	H	0.131552
38	H	0.130479
39	H	0.150004
40	H	0.130029
41	H	0.128436
42	H	0.127086

Vibrational Modes

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	48.2768	0.0556
2	A	67.8372	0.0498
3	B	68.8629	0.0341
4	B	106.1636	0.5754
5	A	115.5184	0.0450
6	B	131.9939	0.6615
7	A	182.5019	0.0274
8	B	197.1941	1.1939
9	A	247.0035	1.1982
10	B	254.7258	1.1752
11	A	260.6158	0.0268
12	B	311.3853	0.6363
13	A	322.2392	0.0532
14	B	369.2234	1.0560
15	A	407.4193	0.3900
16	B	422.7868	0.0670
17	A	427.7095	0.6389
18	B	435.9524	1.0073
19	A	438.7345	2.9020
20	A	474.4282	0.0002
21	B	488.0079	0.0388
22	B	514.7487	2.7584
23	A	520.4153	0.0018
24	B	530.8431	19.3583
25	B	533.8305	3.8279
26	A	545.8494	0.2741
27	A	567.1881	0.0756
28	A	576.0102	0.0031
29	B	620.2794	4.5746
30	B	632.2623	20.1944
31	B	643.6465	2.0859
32	A	669.7228	4.2902
33	A	689.8670	0.1000
34	A	703.2867	0.8485
35	B	708.7045	1.0554
36	B	750.9265	6.1984
37	A	753.0542	2.9844
38	B	761.0923	8.8666
39	A	762.2084	3.4854
40	B	769.5099	36.7891
41	A	788.4969	5.3945
42	A	802.5835	0.0461
43	B	814.5613	6.4529
44	B	817.7205	7.4633
45	B	832.2076	5.6630
46	A	844.0533	7.3449
47	A	846.2869	2.1621
48	B	862.5036	71.9728
49	B	885.5273	12.4511
50	A	887.8493	0.7933
51	A	915.4258	0.1129
52	B	929.4228	2.7721
53	A	949.1800	0.0544
54	B	955.3881	2.8898
55	A	958.5586	0.0143
56	B	961.8042	1.5517
57	A	970.8988	1.5244
58	B	972.5009	0.0696
59	B	991.0590	0.3843
60	A	991.3563	0.0480
61	B	999.5692	0.1667
62	A	1060.1360	0.7658
63	B	1072.1259	3.4111
64	A	1075.4531	1.2500
65	A	1117.8394	0.5578
66	B	1144.1689	1.8215
67	A	1173.0785	4.5425
68	B	1181.2362	0.2637
69	B	1188.9370	3.4061
70	A	1191.6854	0.1792
71	B	1195.8087	1.7022
72	A	1196.2808	0.4765
73	B	1215.8867	1.5393
74	A	1221.4690	3.0447
75	B	1241.8024	1.4997
76	A	1244.2641	0.1487
77	B	1251.5441	2.2766
78	A	1256.5775	1.2191
79	B	1285.9747	10.1354
80	A	1308.6385	2.2303
81	B	1327.1532	5.8431
82	B	1370.8532	1.1422
83	A	1371.0168	1.7448
84	A	1385.2184	2.2849
85	A	1394.5586	5.3391
86	B	1398.6616	0.0890
87	B	1405.8270	3.0702
88	A	1436.5862	0.6387
89	B	1464.9255	0.8226
90	A	1466.1914	0.0585
91	A	1481.0645	3.2565
92	B	1486.6799	3.4799
93	B	1522.6104	4.4091
94	A	1532.3486	0.6855
95	A	1553.7772	5.4738
96	B	1564.1618	1.4787
97	B	1574.5083	2.3678
98	A	1600.3623	0.6967
99	B	1628.9400	0.7154
100	A	1658.1013	2.9198
101	B	1665.6909	3.4961
102	A	1665.7364	0.2250
103	A	1677.3613	1.0284
104	B	1677.8896	2.4912
105	B	3177.2313	2.9121
106	A	3177.4125	1.0481
107	B	3178.9169	6.9020
108	A	3179.3687	4.1035
109	B	3180.4976	0.8340
110	A	3182.2450	0.0787
111	A	3191.5133	3.0902
112	B	3191.6038	19.2380
113	B	3196.7790	17.1530
114	A	3197.4908	5.4553
115	B	3199.1765	84.4572
116	A	3201.0284	55.7668
117	B	3206.9710	20.6157
118	A	3207.3110	46.5033
119	A	3245.9033	0.3233
120	B	3246.4398	8.9210
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

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