WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C42H30
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-1618.55043116 Hartree
ZPE	0.584388 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-1617.932860 Hartree
Enthalpy	-1617.931916 Hartree
Free Energy	-1618.033653 Hartree
Cv	133.174 cal/mol-K
Entropy	214.124 cal/mol-K
Dipole Moment	0.0001 Debye
Server	default (2770369)
CPU time	286442.4 sec

Step	Energy
0	-1618.25534766
1	-1618.39081815
2	-1618.49889658
3	-1618.51096949
4	-1618.52398719
5	-1618.53260002
6	-1618.54047658
7	-1618.54446485
8	-1618.54694707
9	-1618.54759425
10	-1618.54794209
11	-1618.54824324
12	-1618.54846595
13	-1618.54876933
14	-1618.54974339
15	-1618.54975448
16	-1618.54971446
17	-1618.55026332
18	-1618.54988590
19	-1618.55024614
20	-1618.55025704
21	-1618.55027182
22	-1618.55035555
23	-1618.55042242
24	-1618.55040233
25	-1618.55039897
26	-1618.55040931
27	-1618.55042832
28	-1618.55041215
29	-1618.55040614
30	-1618.55041440
31	-1618.55040050
32	-1618.55040353
33	-1618.55007632
34	-1618.55042917
35	-1618.55041394
36	-1618.55041509
37	-1618.55041385
38	-1618.55043073
39	-1618.55043025
40	-1618.55024377
41	-1618.55038037
42	-1618.55043068
43	-1618.55041082
44	-1618.55028352
45	-1618.55040866
46	-1618.55040596
47	-1618.55041192
48	-1618.55040203
49	-1618.55042072
50	-1618.55041164
51	-1618.55040771
52	-1618.55040617
53	-1618.55030405
54	-1618.55040734
55	-1618.55041119
56	-1618.55042116
57	-1618.55040042
58	-1618.55042214
59	-1618.55040632
60	-1618.55040423
61	-1618.55042278
62	-1618.55041347
63	-1618.55005783
64	-1618.55037728
65	-1618.55042203
66	-1618.55040199
67	-1618.55039975
68	-1618.55040978
69	-1618.55042461
70	-1618.55041448
71	-1618.55000088
72	-1618.55038652
73	-1618.55039561
74	-1618.55043116
75	-1618.55043116
76	-1618.55043116
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	0.09710	0.00323890736
b	0.09709	0.00323857380
c	0.05320	0.00177456099

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	21.3424	0.0000
2	A	21.4737	0.0000
3	A	27.1041	0.0000
4	A	50.1923	0.2131
5	A	50.2673	0.2100
6	A	50.3754	0.0002
7	A	52.6102	0.0005
8	A	52.7221	0.0000
9	A	55.3972	0.2859
10	A	56.2916	0.0001
11	A	61.0778	0.0004
12	A	61.2224	0.0005
13	A	68.2527	0.0002
14	A	68.4341	0.0000
15	A	73.3120	0.0000
16	A	124.0256	0.0008
17	A	124.3155	0.0009
18	A	128.8584	0.0831
19	A	200.8750	0.0000
20	A	200.9013	0.0000
21	A	216.6038	0.0000
22	A	216.7140	0.0000
23	A	224.3322	0.0000
24	A	229.2632	0.0000
25	A	242.4764	0.1092
26	A	242.5129	0.1116
27	A	259.4666	0.0000
28	A	268.3847	0.0000
29	A	268.3986	0.0000
30	A	281.6084	0.0000
31	A	380.1272	0.5464
32	A	413.7661	0.0000
33	A	414.6952	0.2244
34	A	414.7750	0.2328
35	A	417.3477	0.0000
36	A	417.4786	0.0000
37	A	418.7342	0.0000
38	A	438.8849	0.4758
39	A	439.0047	0.4865
40	A	466.2324	0.0654
41	A	529.7955	0.0000
42	A	529.9017	0.0000
43	A	535.2342	0.0002
44	A	538.7733	0.1684
45	A	538.8722	0.1711
46	A	567.9866	29.1353
47	A	568.0795	29.1089
48	A	628.8934	0.0000
49	A	628.9039	0.0000
50	A	631.7274	0.0000
51	A	632.1372	0.0000
52	A	632.1647	0.0000
53	A	636.0729	0.0012
54	A	637.1587	0.0561
55	A	637.1772	0.0555
56	A	677.4187	4.9713
57	A	677.4614	0.0043
58	A	678.8732	0.0002
59	A	705.3499	0.0001
60	A	705.3851	0.0004
61	A	713.1147	66.4379
62	A	713.1346	66.0396
63	A	715.6248	34.7161
64	A	716.0709	0.0021
65	A	716.0905	0.2780
66	A	716.3849	0.0005
67	A	745.0891	29.8159
68	A	745.1582	29.9473
69	A	768.2732	0.0000
70	A	780.6248	0.0000
71	A	780.7224	0.0001
72	A	798.1330	20.9753
73	A	798.1585	21.0810
74	A	810.6402	0.0001
75	A	833.8065	3.7439
76	A	853.6277	0.0000
77	A	855.3991	0.0268
78	A	855.4643	0.0232
79	A	858.9118	0.0000
80	A	858.9266	0.0000
81	A	860.6287	0.0001
82	A	878.6783	0.0000
83	A	878.7069	0.0000
84	A	924.2828	8.7893
85	A	924.3271	8.8592
86	A	927.6628	0.0004
87	A	927.8224	0.0000
88	A	928.6752	0.0043
89	A	932.7425	4.1075
90	A	961.1383	0.0000
91	A	962.1188	0.0011
92	A	962.1298	0.0028
93	A	964.2253	0.0000
94	A	964.2625	0.0001
95	A	965.4075	0.0002
96	A	989.9841	0.3102
97	A	990.1873	1.3015
98	A	990.2741	1.2772
99	A	991.0205	0.0000
100	A	991.0987	0.0007
101	A	991.4016	0.0024
102	A	1017.6229	0.0006
103	A	1018.3113	0.0000
104	A	1018.3229	0.0000
105	A	1018.7844	6.5861
106	A	1018.7949	6.5850
107	A	1019.6008	0.0000
108	A	1025.9497	0.0000
109	A	1030.3583	0.0000
110	A	1057.5671	12.7684
111	A	1057.6017	12.8076
112	A	1059.8623	0.0000
113	A	1059.9022	0.0000
114	A	1070.8509	0.0001
115	A	1072.7401	0.0000
116	A	1109.0743	0.0199
117	A	1109.0812	0.0191
118	A	1109.7191	0.0003
119	A	1110.1822	0.0030
120	A	1110.2415	0.0379
121	A	1110.7393	19.5501
122	A	1168.6103	4.4954
123	A	1168.6865	4.4678
124	A	1192.3239	0.0038
125	A	1192.3913	0.0307
126	A	1192.3984	0.0137
127	A	1192.4030	0.0161
128	A	1192.4546	0.0301
129	A	1192.4812	0.0129
130	A	1213.6876	0.0044
131	A	1214.0193	0.0000
132	A	1214.1615	0.0000
133	A	1215.1913	1.3655
134	A	1215.2503	1.3454
135	A	1216.3458	0.0000
136	A	1242.6164	0.0000
137	A	1242.6264	0.0000
138	A	1254.3213	0.0000
139	A	1327.7943	2.8790
140	A	1327.8324	2.8738
141	A	1327.8552	0.9799
142	A	1331.0499	0.0000
143	A	1331.1403	0.0001
144	A	1334.5732	0.0002
145	A	1346.1336	0.0000
146	A	1362.9895	0.0000
147	A	1363.5900	0.0002
148	A	1363.7266	0.0067
149	A	1363.7691	0.0030
150	A	1364.3156	0.1143
151	A	1364.3756	0.1073
152	A	1365.0483	3.9939
153	A	1429.8491	19.6166
154	A	1430.1764	19.6230
155	A	1487.3881	0.0000
156	A	1487.4668	0.1304
157	A	1488.0406	21.2810
158	A	1490.3073	0.0001
159	A	1491.5404	0.0781
160	A	1491.6311	0.0753
161	A	1541.4135	0.0001
162	A	1541.4538	0.0000
163	A	1545.5479	0.0030
164	A	1547.0155	23.6534
165	A	1547.0266	23.6703
166	A	1547.5308	0.0000
167	A	1573.2906	0.0000
168	A	1573.4018	0.0000
169	A	1634.8972	10.3389
170	A	1635.9238	0.2015
171	A	1635.9263	0.2047
172	A	1636.4171	0.0000
173	A	1637.4714	0.0000
174	A	1637.4767	0.0000
175	A	1661.3132	0.0001
176	A	1661.3661	0.0001
177	A	1661.6873	11.0347
178	A	1661.6949	14.5269
179	A	1661.7606	10.5543
180	A	1663.2378	0.0000
181	A	3178.0096	0.4263
182	A	3178.0170	0.0040
183	A	3178.0546	0.0034
184	A	3178.0683	4.4180
185	A	3178.1304	4.0296
186	A	3178.1772	0.0006
187	A	3185.7426	0.0067
188	A	3185.8720	0.0064
189	A	3185.9165	0.2036
190	A	3186.1565	0.5840
191	A	3186.2119	0.6199
192	A	3186.3433	28.2469
193	A	3196.2382	1.0716
194	A	3196.2606	0.0403
195	A	3196.2883	0.0005
196	A	3196.4116	79.3593
197	A	3196.4583	79.3553
198	A	3196.6594	0.0032
199	A	3202.3561	0.0886
200	A	3202.5801	0.0130
201	A	3202.6153	0.2471
202	A	3203.0341	15.6966
203	A	3203.0848	17.0719
204	A	3203.3689	133.1628
205	A	3209.4662	50.1955
206	A	3209.4933	37.9619
207	A	3209.5053	0.2104
208	A	3209.5485	0.0520
209	A	3209.5685	13.3933
210	A	3209.7653	0.0005
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

IT IS BETTER TO THINK YOU ARE HALF DRY THAN TO KNOW YOU ARE ALL WET. -- SNOOPY