WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C15H24Br(1+)
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-3157.5105273 Hartree
ZPE	0.365541 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-3157.129962 Hartree
Enthalpy	-3157.129018 Hartree
Free Energy	-3157.186354 Hartree
Cv	62.193 cal/mol-K
Entropy	120.675 cal/mol-K
Dipole Moment	3.6421 Debye
Server	batch (569355)
CPU time	24501.3 sec

Step	Energy
0	-3157.41388758
1	-3157.45757923
2	-3157.45239408
3	-3157.49497830
4	-3157.50377257
5	-3157.50779048
6	-3157.50982108
7	-3157.51032174
8	-3157.51044068
9	-3157.51048801
10	-3157.51050787
11	-3157.51051863
12	-3157.51052495
13	-3157.51052693
14	-3157.51052730
15	-3157.51052730
16	-3157.51052730
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	0.53234	0.01775695104
b	0.36986	0.01233720162
c	0.26430	0.00881609904

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	56.2114	0.1770
2	A	83.0795	6.7767
3	A	100.2065	5.7575
4	A	127.4990	10.1290
5	A	139.8768	1.7169
6	A	169.7636	0.3324
7	A	214.2421	1.5287
8	A	253.2156	0.6314
9	A	262.1129	0.9680
10	A	262.9647	1.1233
11	A	280.4020	0.1740
12	A	321.0591	0.0908
13	A	330.2926	0.7290
14	A	343.5266	0.2481
15	A	370.9979	0.6072
16	A	401.1596	3.2703
17	A	420.1624	10.5120
18	A	437.3215	4.5586
19	A	447.0403	4.9443
20	A	460.2786	1.8898
21	A	486.5265	13.3526
22	A	507.5102	6.0429
23	A	535.7736	1.9299
24	A	580.9603	1.6314
25	A	647.2048	20.6720
26	A	673.9377	20.6816
27	A	703.1162	0.3452
28	A	781.8557	5.5538
29	A	805.8714	15.2854
30	A	821.9041	2.7170
31	A	846.6335	0.6126
32	A	865.5732	2.8553
33	A	871.3592	6.6231
34	A	888.4743	1.9845
35	A	902.8701	12.8030
36	A	919.1929	4.1695
37	A	939.5977	6.1163
38	A	961.0305	1.9503
39	A	963.4649	12.5765
40	A	980.2536	44.8231
41	A	992.7572	4.0292
42	A	1005.4687	21.4116
43	A	1021.6867	9.0021
44	A	1055.7452	2.2366
45	A	1064.3169	11.2097
46	A	1068.1754	4.9990
47	A	1076.7903	0.1441
48	A	1089.2653	4.3127
49	A	1092.0668	9.5497
50	A	1105.0919	0.1993
51	A	1111.7115	19.0877
52	A	1127.5563	14.1365
53	A	1157.5728	1.5240
54	A	1169.5313	4.1747
55	A	1173.1989	2.5669
56	A	1195.4856	1.4957
57	A	1220.9238	5.8381
58	A	1227.4143	7.1130
59	A	1246.6181	0.1822
60	A	1270.9912	7.7323
61	A	1291.9672	4.1299
62	A	1303.2790	3.6536
63	A	1310.0818	4.5588
64	A	1328.3573	6.7499
65	A	1332.1062	0.8943
66	A	1339.8542	27.8779
67	A	1356.2610	4.2534
68	A	1368.6378	12.4902
69	A	1373.6602	2.5390
70	A	1385.5052	1.0268
71	A	1393.0335	1.3093
72	A	1394.9338	0.2739
73	A	1402.0811	1.5306
74	A	1407.1224	3.6718
75	A	1408.1590	0.9326
76	A	1411.6181	5.5915
77	A	1432.4710	2.6226
78	A	1434.4481	18.4825
79	A	1443.4659	10.7305
80	A	1488.1529	11.3090
81	A	1507.0863	0.7000
82	A	1511.0053	10.0565
83	A	1514.9542	9.8988
84	A	1516.1903	1.3298
85	A	1518.4353	2.1860
86	A	1521.7065	25.5673
87	A	1530.0096	3.7010
88	A	1531.4089	4.9246
89	A	1533.1845	7.6926
90	A	1539.7282	7.1164
91	A	3001.5820	4.6588
92	A	3016.7712	2.2495
93	A	3022.6563	11.6437
94	A	3033.8326	10.5316
95	A	3041.2384	5.9804
96	A	3042.0771	13.4439
97	A	3046.8066	37.9330
98	A	3054.0920	15.7314
99	A	3058.9185	12.0206
100	A	3065.6696	12.5745
101	A	3079.4625	26.6972
102	A	3081.2709	3.3164
103	A	3086.6809	23.1969
104	A	3089.8987	5.6868
105	A	3097.6074	32.4683
106	A	3100.2936	28.6271
107	A	3101.0029	8.6950
108	A	3103.3992	7.2498
109	A	3112.5550	12.9622
110	A	3120.4856	10.7875
111	A	3131.2118	7.0512
112	A	3161.9368	14.8204
113	A	3164.9421	0.6826
114	A	3173.6204	5.9315
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