WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(SMD,Solvent=Acetone)
Method	B3LYP
Stoichiometry	C56H32N6
Symmetry	C1
Basis	6-311+G(2d,p)
RB3LYP Energy	-2482.49741943 Hartree
ZPE	0.719490 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-2481.732283 Hartree
Enthalpy	-2481.731339 Hartree
Free Energy	-2481.859559 Hartree
Cv	187.136 cal/mol-K
Entropy	269.861 cal/mol-K
Dipole Moment	4.7764 Debye
Server	batch (140083)
CPU time	7415250 sec

Step	Energy (au)
0	-2482.49706184
1	-2482.49659212
2	-2482.49630401
3	-2482.49729962
4	-2482.49736446
5	-2482.49737796
6	-2482.49738460
7	-2482.49738515
8	-2482.49738484
9	-2482.49737446
10	-2482.49738893
11	-2482.49739009
12	-2482.49739031
13	-2482.49739185
14	-2482.49739565
15	-2482.49735147
16	-2482.49739920
17	-2482.49739688
18	-2482.49738045
19	-2482.49740191
20	-2482.49740156
21	-2482.49740348
22	-2482.49740162
23	-2482.49740382
24	-2482.49740018
25	-2482.49740368
26	-2482.49740360
27	-2482.49740356
28	-2482.49740380
29	-2482.49740415
30	-2482.49485957
31	-2482.49713366
32	-2482.49740436
33	-2482.49546932
34	-2482.49689781
35	-2482.49740451
36	-2482.48496987
37	-2482.49687536
38	-2482.49740447
39	-2482.49606879
40	-2482.49733499
41	-2482.49730098
42	-2482.49739521
43	-2482.49740435
44	-2482.49739425
45	-2482.49441875
46	-2482.49703630
47	-2482.49740441
48	-2482.49740227
49	-2482.49725273
50	-2482.49737205
51	-2482.49740367
52	-2482.49740490
53	-2482.49736465
54	-2482.49734095
55	-2482.49740193
56	-2482.49740523
57	-2482.49705738
58	-2482.49739806
59	-2482.49740548
60	-2482.49738693
61	-2482.49728960
62	-2482.49740098
63	-2482.49740739
64	-2482.49741129
65	-2482.49740878
66	-2482.49707147
67	-2482.49690494
68	-2482.49562212
69	-2482.49688040
70	-2482.49741108
71	-2482.49741588
72	-2482.49626182
73	-2482.49683656
74	-2482.49741604
75	-2482.49729422
76	-2482.49602976
77	-2482.49727124
78	-2482.49740497
79	-2482.49741579
80	-2482.49741627
81	-2482.49654892
82	-2482.49741838
83	-2482.49741948
84	-2482.49741467
85	-2482.49688191
86	-2482.49738307
87	-2482.49741675
88	-2482.49741984
89	-2482.49741911
90	-2482.49720953
91	-2482.49740694
92	-2482.49741929
93	-2482.49741997
94	-2482.49735972
95	-2482.49740844
96	-2482.49741832
97	-2482.49741985
98	-2482.49724642
99	-2482.49701444
100	-2482.49737068
101	-2482.49741707
102	-2482.49741978
103	-2482.49741430
104	-2482.49642154
105	-2482.49739896
106	-2482.49668619
107	-2482.49737360
108	-2482.49728581
109	-2482.49739769
110	-2482.49740214
111	-2482.49741982
112	-2482.49741963
113	-2482.49741991
114	-2482.49742008
115	-2482.49741943
116	-2482.49741943
117	-2482.49741943
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	0.05319	0.00177422742
b	0.04373	0.00145867579
c	0.03324	0.00110876705

Atom	Symbol	Charge
1	C	0.726344
2	C	0.276752
3	C	0.766523
4	C	0.199928
5	C	0.775314
6	C	0.258943
7	N	-0.101304
8	C	0.958348
9	C	-0.436177
10	C	-0.493633
11	C	-0.278524
12	C	-0.283913
13	C	0.137298
14	C	0.002760
15	C	0.247146
16	C	-0.308869
17	C	-0.427524
18	C	-0.302624
19	C	-0.358476
20	H	0.131417
21	H	0.121707
22	H	0.127845
23	H	0.162957
24	H	0.131348
25	H	0.121837
26	H	0.127021
27	H	0.190027
28	C	-0.228791
29	N	-0.229723
30	N	-0.090437
31	C	0.611415
32	C	-0.408439
33	C	-0.445491
34	C	-0.305239
35	C	-0.366273
36	C	0.145112
37	C	0.147092
38	C	0.610045
39	C	-0.425188
40	C	-0.434803
41	C	-0.306106
42	C	-0.353063
43	H	0.131752
44	H	0.121616
45	H	0.124464
46	H	0.167789
47	H	0.131746
48	H	0.121613
49	H	0.124467
50	H	0.169837
51	C	-0.231455
52	N	-0.231015
53	N	-0.123297
54	C	0.274861
55	C	-0.314579
56	C	-0.419847
57	C	-0.305183
58	C	-0.356907
59	C	-0.014815
60	C	0.152581
61	C	0.956661
62	C	-0.433288
63	C	-0.477349
64	C	-0.278636
65	C	-0.280872
66	H	0.131309
67	H	0.121961
68	H	0.127216
69	H	0.184147
70	H	0.131447
71	H	0.121701
72	H	0.127916
73	H	0.168073
74	N	-0.096019
75	C	0.728604
76	C	-0.355464
77	C	-0.596978
78	C	-0.310826
79	C	-0.312846
80	C	0.060655
81	C	0.028887
82	C	0.752096
83	C	-0.359858
84	C	-0.557126
85	C	-0.315642
86	C	-0.294424
87	H	0.130291
88	H	0.120951
89	H	0.129876
90	H	0.179224
91	H	0.130245
92	H	0.121119
93	H	0.129911
94	H	0.170826

				Show all
Mode	Symmetry	Frequency (cm-1)	IR Intensity	Actions
1	A	11.5666	0.0779
2	A	16.5520	0.2217
3	A	19.8497	0.0930
4	A	20.1872	0.4051
5	A	21.9268	0.2407
6	A	25.2462	0.0255
7	A	26.1041	0.0457
8	A	38.7685	1.1213
9	A	44.4313	0.5983
10	A	51.2610	0.3671
11	A	54.3200	0.0238
12	A	65.4098	1.9577
13	A	86.8013	8.0075
14	A	92.7965	0.6466
15	A	102.6503	2.5846
16	A	107.5617	2.3464
17	A	108.7563	0.7266
18	A	117.7391	0.9234
19	A	120.7408	8.7280
20	A	123.8102	4.5226
21	A	129.4522	3.8029
22	A	134.3933	0.0578
23	A	139.4816	7.8251
24	A	150.4532	0.3899
25	A	153.0992	0.4316
26	A	157.1221	2.2911
27	A	162.9949	0.4011
28	A	168.7619	1.5155
29	A	181.1575	0.0386
30	A	194.8662	0.2354
31	A	216.6996	1.4625
32	A	221.2130	0.0384
33	A	251.1563	3.8317
34	A	265.7862	0.4746
35	A	277.7636	1.6217
36	A	281.9287	0.0868
37	A	288.7200	5.6692
38	A	289.2617	3.0443
39	A	289.3700	13.5943
40	A	291.2990	3.3849
41	A	293.0612	0.2218
42	A	302.8845	0.2360
43	A	352.2322	5.9148
44	A	369.7589	1.4990
45	A	389.9786	2.3273
46	A	395.5086	8.3454
47	A	407.2171	42.3060
48	A	430.4339	4.5924
49	A	431.8054	19.5364
50	A	432.1458	11.7770
51	A	435.8676	0.7293
52	A	438.0534	8.4617
53	A	439.2792	14.9111
54	A	441.6275	6.6958
55	A	444.1691	5.9292
56	A	446.8872	3.3026
57	A	454.0054	0.7831
58	A	454.8183	3.1704
59	A	456.1590	13.3900
60	A	460.8447	6.5235
61	A	497.2186	9.2985
62	A	498.9791	19.4441
63	A	511.7911	13.0919
64	A	532.8951	0.2092
65	A	534.9933	24.0964
66	A	536.0350	6.7460
67	A	537.2498	4.5888
68	A	570.1574	3.4769
69	A	570.3634	18.2509
70	A	572.4191	10.9372
71	A	575.8364	0.9421
72	A	585.7578	1.1976
73	A	586.4168	0.9733
74	A	586.9324	0.0956
75	A	588.0799	0.0735
76	A	592.3425	1.1104
77	A	609.2303	32.0574
78	A	611.1570	22.7498
79	A	624.1616	13.3135
80	A	625.3831	12.9209
81	A	630.6423	0.7106
82	A	631.3333	9.4473
83	A	632.4386	1.9140
84	A	633.3926	29.3806
85	A	651.3159	6.5542
86	A	676.2003	3.2359
87	A	697.5153	0.4661
88	A	724.5268	15.1572
89	A	731.7777	10.3787
90	A	734.8728	0.7171
91	A	738.5844	9.7589
92	A	738.8712	96.5349
93	A	743.4511	95.2525
94	A	744.4566	143.3714
95	A	748.4935	3.0710
96	A	749.2793	82.2330
97	A	751.3155	12.5997
98	A	751.3677	3.0542
99	A	752.8453	4.3909
100	A	756.8808	3.0496
101	A	759.1408	21.9781
102	A	761.0823	354.1691
103	A	761.9612	218.2902
104	A	762.8964	70.5852
105	A	764.3905	6.3323
106	A	782.1696	2.8774
107	A	783.3364	8.9818
108	A	788.4639	0.5770
109	A	792.3140	6.8615
110	A	793.1368	1.2676
111	A	795.6300	9.6682
112	A	797.2657	2.0453
113	A	807.5765	9.6659
114	A	837.3000	1.3268
115	A	861.9566	0.6894
116	A	868.3330	1.4741
117	A	868.5528	1.0411
118	A	869.5951	2.5615
119	A	875.0986	6.0555
120	A	876.4623	1.0353
121	A	878.2415	1.2583
122	A	881.2929	1.3470
123	A	920.3140	9.8029
124	A	927.6692	0.1556
125	A	930.4142	0.5593
126	A	935.1957	0.0384
127	A	940.5343	0.9162
128	A	949.6577	6.1522
129	A	952.9586	0.7364
130	A	953.1405	7.2208
131	A	954.1297	7.7004
132	A	956.7748	3.6968
133	A	957.7131	8.5801
134	A	958.3738	7.4602
135	A	959.6735	0.6649
136	A	960.0334	0.9034
137	A	987.8645	0.0112
138	A	988.7707	0.0021
139	A	989.9667	0.1384
140	A	991.1683	0.2205
141	A	992.7499	0.1525
142	A	993.2045	0.1839
143	A	993.9692	0.2918
144	A	995.0918	1.2665
145	A	1018.9001	21.8486
146	A	1020.0244	12.5152
147	A	1020.4645	6.9762
148	A	1021.7321	45.8917
149	A	1032.0843	0.3862
150	A	1034.5139	3.1765
151	A	1038.0744	4.2331
152	A	1040.1299	6.8095
153	A	1040.5341	4.9251
154	A	1046.6441	16.8386
155	A	1051.5743	23.0715
156	A	1051.7261	15.8173
157	A	1057.8183	21.3189
158	A	1088.8194	0.9323
159	A	1095.8624	0.7605
160	A	1123.4823	0.7441
161	A	1132.6734	1.3885
162	A	1134.1471	20.9664
163	A	1137.5170	21.7015
164	A	1138.3373	23.8364
165	A	1141.4101	28.1700
166	A	1144.4936	4.9971
167	A	1148.3904	0.0345
168	A	1166.6379	22.4079
169	A	1171.6696	31.7724
170	A	1172.8537	0.1350
171	A	1173.6281	1.0994
172	A	1173.8398	27.0152
173	A	1175.6793	5.4929
174	A	1175.8074	2.8303
175	A	1184.7402	22.7619
176	A	1213.8878	5.0840
177	A	1226.3757	95.7333
178	A	1227.4077	120.8471
179	A	1229.6234	437.9468
180	A	1233.2219	37.7301
181	A	1234.4510	216.7202
182	A	1241.2368	45.2509
183	A	1243.6457	12.5428
184	A	1253.5438	1.3011
185	A	1263.6903	1.9373
186	A	1270.0068	26.6354
187	A	1317.0235	377.0100
188	A	1323.2387	208.2012
189	A	1335.8140	0.2541
190	A	1336.6496	147.3925
191	A	1337.2265	14.0923
192	A	1337.5275	8.7966
193	A	1338.6161	16.0671
194	A	1340.2747	143.9146
195	A	1340.8355	71.7273
196	A	1350.9910	72.4895
197	A	1356.1361	50.2303
198	A	1357.2800	54.8868
199	A	1357.8091	22.6270
200	A	1359.1890	18.8140
201	A	1359.8816	59.0591
202	A	1360.5467	12.2463
203	A	1362.0502	68.4125
204	A	1362.6558	84.8598
205	A	1376.9321	31.3459
206	A	1423.5931	69.0881
207	A	1445.8550	415.9782
208	A	1460.9140	224.6561
209	A	1468.8706	162.2474
210	A	1470.6727	788.0957
211	A	1471.5629	195.7952
212	A	1475.6786	72.0392
213	A	1484.2926	42.3117
214	A	1486.6498	21.4318
215	A	1487.1797	105.6089
216	A	1491.3834	48.7637
217	A	1504.2388	53.5703
218	A	1505.1254	17.9661
219	A	1506.0880	80.0338
220	A	1507.8911	77.5916
221	A	1515.3393	24.5402
222	A	1516.2388	19.5472
223	A	1516.5633	33.6764
224	A	1517.8110	32.7875
225	A	1560.2524	49.8019
226	A	1568.2407	263.2092
227	A	1608.3996	0.2973
228	A	1608.9679	2.2301
229	A	1609.8785	0.3857
230	A	1610.0466	0.7737
231	A	1610.1705	0.2826
232	A	1610.8797	5.2921
233	A	1611.1436	5.7114
234	A	1611.3944	1.5976
235	A	1629.3844	29.7757
236	A	1629.8799	74.3090
237	A	1630.0017	0.8701
238	A	1630.8105	30.5720
239	A	1647.1731	55.7166
240	A	1647.7305	14.9577
241	A	1648.3313	23.9615
242	A	1649.6822	20.4626
243	A	2327.4328	142.4121
244	A	2329.1035	58.6078
245	A	3167.2490	0.4967
246	A	3167.6892	0.5281
247	A	3167.8203	0.3063
248	A	3168.1518	0.2590
249	A	3168.2384	0.4642
250	A	3168.2977	0.5216
251	A	3168.5933	0.5568
252	A	3168.7192	0.4356
253	A	3176.0348	9.7102
254	A	3176.1714	9.6479
255	A	3176.8726	6.6023
256	A	3176.9121	10.6225
257	A	3176.9328	12.2446
258	A	3176.9950	7.9836
259	A	3177.8298	8.2836
260	A	3177.9461	7.5335
261	A	3186.4525	14.6817
262	A	3186.8840	32.6055
263	A	3186.9064	29.6399
264	A	3187.4300	23.6829
265	A	3187.4535	57.6315
266	A	3187.5320	8.9836
267	A	3188.1490	36.5799
268	A	3188.3739	25.5905
269	A	3194.6396	10.1230
270	A	3195.5542	4.6124
271	A	3198.3089	8.2187
272	A	3198.4071	5.1004
273	A	3203.6682	4.2539
274	A	3205.7475	2.1684
275	A	3211.0681	4.5853
276	A	3214.9029	3.7234
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

NOBODY LOSES ALL THE TIME I HAD AN UNCLE NAMED SOL WHO WAS A BORN FAILURE AND NEARLY EVERYBODY SAID HE SHOULD HAVE GONE INTO VAUDEVILLE PERHAPS BECAUSE MY UNCLE SOL COULD SING MCCANN HE WAS A DIVER ON XMAS EVE LIKE HELL ITSELF WHICH MAY OR MAY NOT ACCOUNT FOR THE FACT THAT MY UNCLE SOL INDULGED IN THAT POSSIBLY MOST INEXCUSABLE OF ALL TO USE A HIGHFALOOTIN PHRASE LUXURIES THAT IS OR TO WIT FARMING AND BE IT NEEDLESSLY ADDED MY UNCLE SOL'S FARM FAILED BECAUSE THE CHICKENS ATE THE VEGETABLES SO MY UNCLE SOL HAD A CHICKEN FARM TILL THE SKUNKS ATE THE CHICKENS WHEN MY UNCLE SOL HAD A SKUNK FARM BUT THE SKUNKS CAUGHT COLD AND DIED AND SO MY UNCLE SOL IMITATED THE SKUNKS IN A SUBTLE MANNER OR BY DROWNING HIMSELF IN THE WATERTANK BUT SOMEBODY WHO'D GIVEN MY UNCLE SOL A VICTOR VICTROLA AND RECORDS WHILE HE LIVED PRESENTED TO HIM UPON THE AUSPICIOUS OCCASION OF HIS DECEASE A SCRUMPTIOUS NOT TO MENTION SPLENDIFEROUS FUNERAL WITH TALL BOYS IN BLACK GLOVES AND FLOWERS AND EVERYTHING AND I REMEMBER WE ALL CRIED LIKE THE MISSOURI WHEN MY UNCLE SOL'S COFFIN LURCHED BECAUSE SOMEBODY PRESSED A BUTTON (AND DOWN WENT MY UNCLE SOL AND STARTED A WORM FARM) E. E. CUMMINGS