WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry	C6H7BrN(1+)
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-2859.12494898 Hartree
ZPE	0.120309 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-2858.997287 Hartree
Enthalpy	-2858.996343 Hartree
Free Energy	-2859.038163 Hartree
Cv	27.559 cal/mol-K
Entropy	88.019 cal/mol-K
Dipole Moment	6.9528 Debye
Server	batch (569841)
CPU time	3057.9 sec

Step	Energy
0	-2859.12464097
1	-2859.12482374
2	-2859.12488321
3	-2859.12490094
4	-2859.12492847
5	-2859.12494287
6	-2859.12494899
7	-2859.12494898
8	-2859.12494898
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	2.37108	0.07909071548
b	1.06810	0.03562798101
c	0.80236	0.02676384874

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	38.0272	4.3261
2	A	177.8193	9.1731
3	A	181.8108	8.5701
4	A	303.2665	3.6155
5	A	412.3462	3.8185
6	A	442.7949	10.0762
7	A	509.6519	16.9096
8	A	525.8484	8.9369
9	A	605.4377	8.5762
10	A	616.2953	216.8964
11	A	633.2398	62.1753
12	A	751.1585	10.4312
13	A	780.8011	109.0377
14	A	797.6009	9.4725
15	A	873.9573	7.0324
16	A	946.3746	6.2311
17	A	1000.1321	16.7504
18	A	1010.2951	1.2904
19	A	1033.7178	5.1887
20	A	1043.2468	3.5959
21	A	1097.4134	4.0816
22	A	1127.7957	2.8870
23	A	1207.4863	18.9175
24	A	1217.9526	37.7217
25	A	1350.5551	2.2305
26	A	1388.8705	33.3201
27	A	1442.9169	60.0066
28	A	1477.0397	82.1977
29	A	1561.2475	375.8508
30	A	1593.0357	70.3161
31	A	1693.9917	44.3552
32	A	1714.2479	442.6875
33	A	3128.4969	14.8145
34	A	3221.3550	3.2961
35	A	3231.8237	2.9936
36	A	3236.7209	0.3173
37	A	3248.6632	1.4505
38	A	3539.4690	350.5936
39	A	3646.8010	141.4519
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

NO HUMAN INVESTIGATION CAN BECOME REAL SCIENCE WITHOUT GOING THROUGH MATHEMATICAL PEOPLE. -- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492