WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C27H46Br2O
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-6275.24638612 Hartree
ZPE	0.692712 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-6274.521282 Hartree
Enthalpy	-6274.520338 Hartree
Free Energy	-6274.617627 Hartree
Cv	128.045 cal/mol-K
Entropy	204.763 cal/mol-K
Dipole Moment	2.5540 Debye
Server	batch (569971)
CPU time	95294.9 sec

Step	Energy
0	-6274.85783179
1	-6275.05293410
2	-6275.17115073
3	-6275.21812818
4	-6275.23519692
5	-6275.24408885
6	-6275.24535710
7	-6275.24578058
8	-6275.24610314
9	-6275.24625662
10	-6275.24634567
11	-6275.24636714
12	-6275.24638086
13	-6275.24638477
14	-6275.24638571
15	-6275.24638606
16	-6275.24638612
17	-6275.24638612
18	-6275.24638612
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	0.22087	0.00736743017
b	0.04243	0.00141531246
c	0.03972	0.00132491659

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	15.0106	0.0424
2	A	18.9078	0.0636
3	A	23.2947	0.0042
4	A	41.4190	0.0033
5	A	55.7616	0.2184
6	A	67.3557	0.0062
7	A	85.4228	0.2852
8	A	89.6876	0.0141
9	A	95.3157	0.0315
10	A	103.4103	0.4260
11	A	119.7105	0.8009
12	A	123.4814	0.0772
13	A	133.5537	0.7692
14	A	135.6051	0.3473
15	A	142.5706	1.2089
16	A	159.2497	0.3277
17	A	177.1507	0.3138
18	A	194.2835	0.8439
19	A	203.1254	0.5519
20	A	222.2129	0.2084
21	A	227.3773	0.5377
22	A	233.3073	0.4269
23	A	235.9205	0.0587
24	A	249.6643	0.2398
25	A	254.8519	0.1577
26	A	263.8239	3.3171
27	A	267.2460	0.8380
28	A	281.7054	70.2696
29	A	284.5796	1.0292
30	A	288.0125	29.7151
31	A	294.2573	2.5057
32	A	301.9857	3.2228
33	A	306.2426	1.2483
34	A	322.3786	5.5278
35	A	331.9993	0.0681
36	A	343.4773	4.1891
37	A	347.8467	1.0691
38	A	367.9263	1.3585
39	A	382.7844	2.2505
40	A	386.0273	0.0228
41	A	412.7680	0.8661
42	A	430.3964	0.6018
43	A	435.5344	0.3612
44	A	440.0875	5.5278
45	A	455.4330	2.0759
46	A	470.3638	1.9116
47	A	477.4224	5.1585
48	A	479.3984	2.9745
49	A	489.8687	1.7237
50	A	508.9383	5.7994
51	A	531.5981	1.6118
52	A	547.6090	2.5332
53	A	562.1910	37.1251
54	A	586.0225	13.5656
55	A	603.7644	0.3265
56	A	618.5517	8.5088
57	A	637.1965	1.9080
58	A	662.1714	5.2741
59	A	698.9724	0.9905
60	A	727.5192	4.0929
61	A	749.2597	1.6629
62	A	757.6812	10.8947
63	A	806.1317	2.4095
64	A	820.2709	0.4865
65	A	822.8602	1.3445
66	A	830.5078	1.7270
67	A	843.6400	0.4955
68	A	846.9872	0.9658
69	A	852.7882	0.2397
70	A	878.4034	0.8539
71	A	903.7263	1.8640
72	A	912.5138	12.5464
73	A	928.3404	2.3236
74	A	937.9731	2.3565
75	A	941.9417	4.9657
76	A	945.9635	5.0263
77	A	952.2766	3.1908
78	A	960.2513	2.4051
79	A	967.2132	7.0200
80	A	972.9207	1.0072
81	A	978.8811	5.6832
82	A	984.4830	9.5010
83	A	993.1874	2.6209
84	A	1001.7730	3.4833
85	A	1004.0745	0.2171
86	A	1012.5507	0.5682
87	A	1020.6889	1.5772
88	A	1031.9026	3.4690
89	A	1037.0436	13.8849
90	A	1052.2720	15.7226
91	A	1057.3181	18.0911
92	A	1062.2327	3.2246
93	A	1066.0260	1.4146
94	A	1070.3068	12.2335
95	A	1080.7910	0.7669
96	A	1090.9537	27.5707
97	A	1097.2650	37.1664
98	A	1104.7934	9.8749
99	A	1113.2844	6.6112
100	A	1125.0116	7.9070
101	A	1140.1123	6.3051
102	A	1142.2100	2.8345
103	A	1144.8189	3.0908
104	A	1158.0660	3.3051
105	A	1167.0510	6.4579
106	A	1171.4704	3.3355
107	A	1173.7853	1.4057
108	A	1186.7076	13.9187
109	A	1202.6288	7.4914
110	A	1205.9226	2.2199
111	A	1209.8026	13.4327
112	A	1212.8765	2.9783
113	A	1223.9972	2.2097
114	A	1237.9063	8.5712
115	A	1239.7508	18.8382
116	A	1246.7756	7.3200
117	A	1252.8490	11.3201
118	A	1264.3522	2.6144
119	A	1270.6168	3.4099
120	A	1277.0230	1.3878
121	A	1282.7445	2.7588
122	A	1293.0016	0.6441
123	A	1306.0667	0.1259
124	A	1310.2100	6.6989
125	A	1314.3890	24.9315
126	A	1321.2014	4.6757
127	A	1324.5339	2.3310
128	A	1334.4666	1.0220
129	A	1338.3047	1.4104
130	A	1349.2975	0.1338
131	A	1353.5021	0.6537
132	A	1358.3385	0.6955
133	A	1359.6954	9.1147
134	A	1364.1836	0.6094
135	A	1367.5495	2.8197
136	A	1372.7326	0.8625
137	A	1377.7525	1.0090
138	A	1385.3259	1.3024
139	A	1388.6602	3.5869
140	A	1391.7342	4.7346
141	A	1394.6183	0.9975
142	A	1402.9934	0.7875
143	A	1405.6903	1.9154
144	A	1407.0307	0.1468
145	A	1412.3764	1.2836
146	A	1416.5826	1.4114
147	A	1422.3896	3.2791
148	A	1423.8324	16.0503
149	A	1430.0657	4.8162
150	A	1432.2054	4.1819
151	A	1444.8853	16.0504
152	A	1448.9358	5.2961
153	A	1449.4239	5.5381
154	A	1453.5590	2.1462
155	A	1458.7553	2.3506
156	A	1507.0093	5.4038
157	A	1508.9142	0.2718
158	A	1510.7513	11.9566
159	A	1512.4659	0.2567
160	A	1513.2734	0.3393
161	A	1516.0535	0.9216
162	A	1520.2987	0.8823
163	A	1522.0028	1.7086
164	A	1525.5524	0.7967
165	A	1526.7939	6.6893
166	A	1528.8451	0.3808
167	A	1532.9326	1.6018
168	A	1535.0262	1.9409
169	A	1535.7770	1.9318
170	A	1536.9707	3.7460
171	A	1540.4228	14.7823
172	A	1541.7435	10.2862
173	A	1542.6826	3.2140
174	A	1546.7431	4.4860
175	A	1548.5185	3.6683
176	A	1553.0124	5.6702
177	A	2971.7271	6.8077
178	A	2993.4949	10.2389
179	A	3000.6506	0.1996
180	A	3001.4241	21.6228
181	A	3008.0455	5.2363
182	A	3012.5227	34.1573
183	A	3019.7126	38.9562
184	A	3029.5512	33.3748
185	A	3030.4072	2.7202
186	A	3030.9879	40.3696
187	A	3034.2234	40.8825
188	A	3036.6044	32.1053
189	A	3038.4431	24.3435
190	A	3040.0049	23.6918
191	A	3044.6993	4.6253
192	A	3049.3115	20.8934
193	A	3051.3611	14.6494
194	A	3051.7294	18.9435
195	A	3053.2219	6.9821
196	A	3059.0940	4.8758
197	A	3061.7839	4.5958
198	A	3065.0594	41.9303
199	A	3069.7301	17.5809
200	A	3071.0941	21.0526
201	A	3076.5918	101.8696
202	A	3077.2311	16.5809
203	A	3082.5290	12.6866
204	A	3083.6508	24.3203
205	A	3092.0981	17.7748
206	A	3096.0935	6.0419
207	A	3097.9103	54.5078
208	A	3102.2635	76.9420
209	A	3107.1307	50.4538
210	A	3111.3464	63.7224
211	A	3112.7124	33.2239
212	A	3113.2521	14.0253
213	A	3116.3268	8.2514
214	A	3117.0357	47.6053
215	A	3118.8116	19.9414
216	A	3122.0153	40.7926
217	A	3131.2290	55.5786
218	A	3141.4388	18.3488
219	A	3153.8885	19.7876
220	A	3156.1797	3.7185
221	A	3186.2170	17.3729
222	A	3742.7701	13.9620
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

UNDER MOST GREENE GRASSE LY MOST GREATE SNAKES. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828.