WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity FREQ
Stoichiometry	C4H9Br
Symmetry	C1
Basis	6-311+G(2d,p)
RB3LYP Energy	-2732.04109107 Hartree
ZPE	0.122120 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-2731.913059 Hartree
Enthalpy	-2731.912114 Hartree
Free Energy	-2731.949357 Hartree
Cv	21.269 cal/mol-K
Entropy	78.383 cal/mol-K
Dipole Moment	2.3008 Debye
Server	batch (740865)
CPU time	5802.1 sec

Step	Energy
0	-2732.04119680
1	-2732.04118618
2	-2732.04106507
3	-2732.04108725
4	-2732.03969239
5	-2732.04090783
6	-2732.04080497
7	-2732.04108312
8	-2732.04108678
9	-2732.04109090
10	-2732.04109106
11	-2732.04109107
12	-2732.04109107
13	-2732.04109107
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	6.75561	0.22534289372
b	1.46794	0.04896520779
c	1.30625	0.04357180994

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	-117.0494	1.4658
2	A	200.1463	0.8491
3	A	248.7029	0.0047
4	A	277.9680	0.1251
5	A	304.3320	1.5763
6	A	382.4602	0.4133
7	A	452.4311	3.1856
8	A	621.6551	17.8590
9	A	787.9631	6.8862
10	A	842.0965	2.5340
11	A	934.6408	0.8981
12	A	949.4246	4.4197
13	A	972.7844	1.9934
14	A	1111.5377	1.2213
15	A	1114.7665	2.8886
16	A	1188.6881	1.2577
17	A	1231.1376	0.1145
18	A	1274.1093	32.4591
19	A	1356.2001	0.6208
20	A	1366.2431	12.4763
21	A	1404.3057	5.2222
22	A	1425.1127	6.0048
23	A	1484.8574	2.7080
24	A	1488.9809	2.3975
25	A	1492.0416	4.8694
26	A	1504.3912	8.4804
27	A	1510.7645	15.8933
28	A	3005.6833	14.0454
29	A	3017.4189	25.2652
30	A	3032.7210	18.1702
31	A	3077.9234	23.6182
32	A	3084.3276	10.8476
33	A	3092.6500	51.5691
34	A	3100.1261	15.3051
35	A	3108.8862	18.9359
36	A	3157.1346	3.6550
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

If fifty million people say a stupid thing, it is still a stupid thing. -- Anatole France