WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry	C6H6Br2N(1+)
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-5430.22151938 Hartree
ZPE	0.110083 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-5430.102748 Hartree
Enthalpy	-5430.101803 Hartree
Free Energy	-5430.148033 Hartree
Cv	31.543 cal/mol-K
Entropy	97.298 cal/mol-K
Dipole Moment	3.6279 Debye
Server	batch (569863)
CPU time	4791.6 sec

Step	Energy
0	-5430.22122862
1	-5430.22139670
2	-5430.22145614
3	-5430.22147119
4	-5430.22150166
5	-5430.22151626
6	-5430.22151953
7	-5430.22151962
8	-5430.22151924
9	-5430.22151964
10	-5430.22151938
11	-5430.22151938
12	-5430.22151938
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	1.65552	0.05522220309
b	0.38833	0.01295329451
c	0.33298	0.01110701724

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	28.8422	7.3657
2	A	111.7744	5.6026
3	A	154.1200	7.8043
4	A	225.3420	13.4842
5	A	253.6847	2.3075
6	A	295.9892	3.6040
7	A	327.6481	8.1743
8	A	446.1563	16.0321
9	A	473.1777	0.8915
10	A	535.9368	18.5057
11	A	570.2674	3.1854
12	A	632.9868	206.0104
13	A	658.0275	29.6647
14	A	667.9043	69.6875
15	A	764.6247	59.4762
16	A	799.5275	40.8303
17	A	815.2804	22.6155
18	A	953.3213	2.2191
19	A	994.1702	1.8461
20	A	1030.1279	14.6548
21	A	1040.4467	75.6026
22	A	1060.1518	61.8851
23	A	1109.5067	5.1943
24	A	1113.6952	1.4642
25	A	1211.3421	8.8559
26	A	1317.9574	5.2791
27	A	1347.7238	2.6374
28	A	1430.7618	134.5522
29	A	1444.1670	147.7751
30	A	1532.2987	199.4468
31	A	1580.5714	3.6595
32	A	1679.1140	141.6848
33	A	1705.9087	451.5178
34	A	3124.8053	20.1302
35	A	3234.2163	3.4291
36	A	3241.8043	1.5053
37	A	3253.7820	0.1514
38	A	3520.7043	334.6929
39	A	3632.8890	192.3933
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

ON THE CHOICE OF THE CORRECT LANGUAGE - I SPEAK SPANISH TO GOD, ITALIAN TO WOMEN, FRENCH TO MEN, AND GERMAN TO MY HORSE. -- CHARLES V