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	-2731.912115 Hartree
Free Energy	-2731.949358 Hartree
Cv	21.269 cal/mol-K
Entropy	78.384 cal/mol-K
Dipole Moment	2.3008 Debye
Server	batch (740864)
CPU time	4168.5 sec

Step	Energy
0	-2732.04111236
1	-2732.04111020
2	-2732.04110184
3	-2732.04109052
4	-2732.04109091
5	-2732.04109102
6	-2732.04109107
7	-2732.04109107
8	-2732.04109107
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	6.75460	0.22530920374
b	1.46796	0.04896587492
c	1.30631	0.04357381132

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	-117.0329	1.4656
2	A	200.1025	0.8490
3	A	248.6827	0.0046
4	A	277.9286	0.1236
5	A	304.3589	1.5778
6	A	382.4458	0.4126
7	A	452.4521	3.1857
8	A	621.6598	17.8527
9	A	787.9260	6.8920
10	A	842.0796	2.5356
11	A	934.6307	0.8988
12	A	949.3202	4.4119
13	A	972.8034	1.9912
14	A	1111.5568	1.2214
15	A	1114.7342	2.8918
16	A	1188.6765	1.2590
17	A	1231.1171	0.1143
18	A	1274.1119	32.4480
19	A	1356.1868	0.6204
20	A	1366.1948	12.4987
21	A	1404.2832	5.2221
22	A	1425.1201	6.0083
23	A	1484.8420	2.7111
24	A	1488.9795	2.3934
25	A	1492.0426	4.8651
26	A	1504.3870	8.4805
27	A	1510.7621	15.8958
28	A	3005.7303	14.0509
29	A	3017.4576	25.2567
30	A	3032.7125	18.1669
31	A	3078.0031	23.5792
32	A	3084.3637	10.7312
33	A	3092.6378	51.6830
34	A	3100.1383	15.3186
35	A	3108.8131	18.9555
36	A	3157.1464	3.6540
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

... UNTIL SCIENCE IS MIXED WITH EMOTION AND APPEALS TO THE HEART AND IMAGINATION , IT IS LIKE DEAD INORGANIC MATTER; AND WHEN IT IS SO MIXED AND SO TRANSFORMED IT IS LITERATURE. -- JOHN BURROUGHS