WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Methanol)
Method	B3LYP
Stoichiometry	C₂₆H₂₈N₂O₂
Symmetry	C1
Basis	6-311+G(2d,p)
RB3LYP Energy	-1267.99975789 Hartree
ZPE	0.483534 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-1267.488405 Hartree
Enthalpy	-1267.487460 Hartree
Free Energy	-1267.577699 Hartree
C_v	107.809 cal/mol-K
Entropy	189.923 cal/mol-K
Dipole Moment	5.4876 Debye
Server	class (270225)
CPU time	1230796.4 sec

Geometry Sequence Energies

Step	Energy (au)
0	-1267.98191341
1	-1267.98972719
2	-1267.99056202
3	-1267.99269158
4	-1267.99357000
5	-1267.99557765
6	-1267.99505955
7	-1267.99600625
8	-1267.99615538
9	-1267.99627476
10	-1267.99629330
11	-1267.99633845
12	-1267.99637046
13	-1267.99639522
14	-1267.99641992
15	-1267.99644809
16	-1267.99643732
17	-1267.99639558
18	-1267.99646208
19	-1267.99644241
20	-1267.99646617
21	-1267.99645915
22	-1267.99646678
23	-1267.99645918
24	-1267.99646812
25	-1267.99646967
26	-1267.99647090
27	-1267.99647294
28	-1267.99648082
29	-1267.93663258
30	-1267.99545620
31	-1267.99648515
32	-1267.98155096
33	-1267.99639060
34	-1267.99649437
35	-1267.99478430
36	-1267.99600413
37	-1267.99649564
38	-1267.99649449
39	-1267.99597894
40	-1267.99645056
41	-1267.99649918
42	-1267.99653266
43	-1267.99656012
44	-1267.99654908
45	-1267.99680266
46	-1267.98814494
47	-1267.95790956
48	-1267.95662691
49	-1267.99680735
50	-1267.99732070
51	-1267.99663080
52	-1267.99792736
53	-1267.99773110
54	-1267.99938016
55	-1267.99842727
56	-1267.99938781
57	-1267.99967157
58	-1267.99972575
59	-1267.99975107
60	-1267.99974612
61	-1267.99975478
62	-1267.99975364
63	-1267.99975836
64	-1267.99975520
65	-1267.99975485
66	-1267.99975663
67	-1267.99975726
68	-1267.99975825
69	-1267.99975789
70	-1267.99975789
71	-1267.99975789
Animation speed
Loop

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	0.15582	0.00519759573
b	0.14507	0.00483901433
c	0.10994	0.00366720366

Partial Charges

Atom	Symbol	Charge
1	C	0.391823
2	C	-0.457847
3	H	0.133229
4	H	0.149562
5	H	0.130098
6	C	-0.513556
7	H	0.130765
8	H	0.150211
9	H	0.131335
10	C	-0.537796
11	H	0.140762
12	H	0.139691
13	H	0.143295
14	N	-0.198722
15	C	-0.073994
16	C	-0.179749
17	C	0.542743
18	C	-0.175354
19	C	-0.308254
20	C	-0.107109
21	C	-0.291619
22	C	0.068171
23	H	0.114655
24	H	0.105787
25	H	0.106796
26	H	0.104794
27	H	0.124626
28	N	0.290471
29	C	-0.495144
30	C	0.754700
31	C	-0.480163
32	C	-0.243975
33	C	-0.127109
34	C	-0.163938
35	C	-0.116195
36	H	0.108610
37	H	0.106461
38	H	0.106922
39	H	0.109995
40	H	0.130561
41	H	0.180282
42	H	0.153228
43	C	0.119882
44	C	0.302831
45	C	-0.133986
46	C	-0.211234
47	C	-0.087396
48	C	-0.336998
49	C	-0.063594
50	H	0.133354
51	H	0.110589
52	H	0.111744
53	H	0.110177
54	H	0.128956
55	O	-0.474234
56	H	0.171073
57	O	-0.482772
58	H	0.322556

Vibrational Modes


Mode	Symmetry	Frequency (cm^-1)	IR Intensity	Actions
1	A	18.0092	0.2139
2	A	22.7499	0.2405
3	A	26.7317	0.0946
4	A	30.3178	0.9773
5	A	32.7287	0.1890
6	A	41.5148	0.2132
7	A	46.2147	0.5149
8	A	51.3813	1.6571
9	A	62.5595	0.8082
10	A	87.8945	1.5767
11	A	96.7801	1.8398
12	A	112.8595	9.6971
13	A	120.4119	7.7326
14	A	146.6332	2.3983
15	A	180.7624	3.9012
16	A	186.1192	1.9639
17	A	205.1383	7.6947
18	A	206.9663	3.1283
19	A	214.3435	0.3731
20	A	230.5497	5.9126
21	A	243.2178	2.2098
22	A	260.2998	0.7837
23	A	278.6087	0.1978
24	A	301.8829	12.9339
25	A	320.2276	11.0272
26	A	323.5009	3.1087
27	A	344.5814	2.5653
28	A	354.6072	3.3361
29	A	390.6699	14.7751
30	A	394.9482	2.4441
31	A	412.5281	2.2235
32	A	413.0815	0.2458
33	A	413.4826	1.4581
34	A	416.5415	0.1822
35	A	454.5356	0.5098
36	A	455.6103	23.7169
37	A	472.0606	0.1346
38	A	488.8842	10.2121
39	A	513.0181	49.0168
40	A	570.6340	24.7180
41	A	607.7420	31.9769
42	A	630.2606	34.6636
43	A	632.5618	6.6269
44	A	633.6580	4.0021
45	A	635.9241	1.5873
46	A	658.1908	30.0624
47	A	681.6522	11.6435
48	A	700.9658	75.7384
49	A	709.0064	44.7187
50	A	711.7591	78.4909
51	A	714.2473	84.9866
52	A	727.7687	25.4323
53	A	747.1284	81.4456
54	A	756.1970	63.3571
55	A	769.6277	27.6042
56	A	781.0182	16.8986
57	A	801.1655	19.7503
58	A	808.3266	18.3715
59	A	830.8364	11.6669
60	A	853.1147	0.4830
61	A	860.0475	0.1682
62	A	861.0911	0.8748
63	A	877.8442	10.1565
64	A	908.4528	1.6388
65	A	924.9197	0.3921
66	A	929.2716	1.1470
67	A	933.3132	7.0515
68	A	934.3772	2.8756
69	A	946.1589	11.8488
70	A	963.2262	30.3567
71	A	968.5097	0.1892
72	A	987.7992	0.5111
73	A	990.8911	0.1188
74	A	993.1444	1.1779
75	A	995.0131	22.8017
76	A	1002.0917	10.6598
77	A	1008.4087	1.2907
78	A	1011.2147	1.4380
79	A	1014.0290	0.2303
80	A	1018.8862	4.7027
81	A	1019.2554	0.1880
82	A	1020.9977	0.9610
83	A	1047.4125	14.1328
84	A	1048.2060	7.7763
85	A	1050.5754	10.7714
86	A	1052.8640	0.5768
87	A	1068.7624	1.0695
88	A	1101.2787	20.7510
89	A	1105.1075	16.0698
90	A	1107.8344	10.5262
91	A	1147.9542	39.6432
92	A	1175.7622	41.2376
93	A	1178.6348	0.7388
94	A	1179.5267	2.1472
95	A	1180.8051	0.5917
96	A	1197.6079	5.5063
97	A	1199.6526	4.3433
98	A	1202.2593	0.7199
99	A	1208.5063	3.7779
100	A	1220.5476	9.8615
101	A	1237.2996	108.2778
102	A	1244.8631	26.6301
103	A	1249.5015	3.5568
104	A	1268.0805	100.5573
105	A	1271.5805	38.6907
106	A	1315.0208	11.1389
107	A	1318.6014	33.3875
108	A	1328.6485	102.9563
109	A	1331.5057	13.2415
110	A	1351.5699	172.8124
111	A	1358.1314	21.9411
112	A	1366.6110	15.6052
113	A	1369.4951	22.5091
114	A	1392.2474	17.1462
115	A	1396.2308	28.2388
116	A	1397.2362	22.9314
117	A	1421.9501	16.1533
118	A	1461.6085	216.1849
119	A	1472.0410	0.4818
120	A	1477.7914	17.0237
121	A	1482.1010	16.7005
122	A	1484.2489	5.6183
123	A	1485.8079	0.9513
124	A	1488.7558	27.8011
125	A	1489.7933	18.3606
126	A	1490.8321	19.9587
127	A	1498.2879	8.5119
128	A	1513.0219	25.8093
129	A	1527.8593	6.0042
130	A	1531.5449	4.2565
131	A	1531.6693	29.4752
132	A	1579.3238	613.4918
133	A	1609.7863	95.8951
134	A	1619.5046	7.8546
135	A	1621.2780	14.1421
136	A	1624.9779	180.6362
137	A	1636.0360	5.9558
138	A	1638.0042	48.0551
139	A	1639.4675	1.4626
140	A	1677.1980	704.1774
141	A	3025.5470	29.1305
142	A	3030.0297	49.2985
143	A	3037.0738	26.6169
144	A	3049.6415	40.2003
145	A	3085.9972	5.5139
146	A	3086.5807	13.4769
147	A	3089.8336	63.4481
148	A	3093.9595	36.7299
149	A	3104.4400	68.9736
150	A	3117.1374	11.9788
151	A	3122.8363	27.6347
152	A	3139.8547	6.2320
153	A	3158.8316	8.4868
154	A	3162.4826	3.5802
155	A	3162.4883	2.5323
156	A	3167.5520	0.8200
157	A	3168.9720	2.7816
158	A	3170.8696	10.4759
159	A	3173.4449	0.6676
160	A	3177.2479	36.2199
161	A	3179.0754	41.5566
162	A	3180.2866	16.2027
163	A	3186.8242	34.6933
164	A	3187.2046	25.8227
165	A	3188.9599	19.1451
166	A	3193.5860	14.6008
167	A	3195.4478	8.4080
168	A	3434.2797	510.8842
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm^-1)

Quote

10 WHATSOEVER THY HAND FINDETH TO DO, DO IT WITH THY MIGHT. FOR THERE IS NO WORK, NOR DEVICE, NOR KNOWLEDGE, NOR WISDOM, IN THE GRAVE, WHITHER THOU GOEST. 11 I RETURNED AND SAW UNDER THE SUN, THAT THE RACE IS NOT TO THE SWIFT, NOR THE BATTLE TO THE STRONG, NEITHER YET BREAD TO THE WISE, NOR YET RICHES TO MEN OF UNDERSTANDING, NOR YET FAVOR TO MEN OF SKILL. BUT TIME AND CHANCE HAPPEN TO THEM ALL. 12 FOR MAN ALSO KNOWETH NOT HIS TIME. AS THE FISHES THAT ARE TAKEN IN AN EVIL NET, AND AS THE BIRDS THAT ARE CAUGHT IN THE SNARE. SO ARE THE SONS OF MEN SNARED IN AN EVIL TIME, WHEN IT FALLETH SUDDENLY UPON THEM. ECCLESIASTES 9