WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry	C6H7BrN(1+)
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-2859.13376807 Hartree
ZPE	0.120280 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-2859.006089 Hartree
Enthalpy	-2859.005145 Hartree
Free Energy	-2859.047012 Hartree
Cv	27.679 cal/mol-K
Entropy	88.115 cal/mol-K
Dipole Moment	11.3933 Debye
Server	batch (569843)
CPU time	1471.8 sec

Step	Energy
0	-2859.13355395
1	-2859.13375159
2	-2859.13376670
3	-2859.13376807
4	-2859.13376807
5	-2859.13376807
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	3.79962	0.12674168074
b	0.72077	0.02404229929
c	0.66411	0.02215232513

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A'	43.4934	7.3979
2	A'	171.0069	7.9655
3	A"	178.7829	0.8951
4	A'	327.7199	23.4458
5	A"	359.8651	1.1842
6	A"	402.1444	0.1406
7	A'	512.5931	19.0958
8	A'	553.6578	11.2240
9	A"	597.7465	3.8302
10	A"	623.1984	0.0383
11	A'	634.8207	261.5108
12	A'	755.2578	19.1571
13	A'	808.9240	12.1265
14	A"	815.7010	0.3897
15	A'	860.9480	126.3444
16	A'	911.8246	7.5124
17	A'	977.7938	5.6319
18	A"	1005.5685	1.5021
19	A'	1026.5789	2.0257
20	A"	1029.6413	2.0336
21	A"	1099.2966	5.4053
22	A'	1119.5743	7.6338
23	A"	1191.5700	4.9243
24	A'	1223.0556	67.2669
25	A"	1357.3438	10.2819
26	A"	1405.4743	0.0023
27	A'	1426.7814	1.5546
28	A"	1489.6566	72.7330
29	A'	1567.2341	139.4566
30	A"	1642.1075	29.5212
31	A'	1697.9628	63.7818
32	A'	1715.4492	817.0160
33	A'	3125.8219	16.4426
34	A"	3225.0499	0.0029
35	A'	3225.4253	0.4030
36	A"	3242.1861	0.0447
37	A'	3243.6813	0.8507
38	A'	3547.7466	441.3013
39	A"	3654.1621	135.5270
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

I WISH TO HAVE NO CONNECTION WITH ANY SHIP THAT DOES NOT SAIL FAST, FOR I INTEND TO GO IN HARM'S WAY. -- JOHN PAUL JONES, USN 1747-1792