WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry	C14H12Br(1+)
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-3112.2130881 Hartree
ZPE	0.217677 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-3111.982526 Hartree
Enthalpy	-3111.981581 Hartree
Free Energy	-3112.037652 Hartree
Cv	49.358 cal/mol-K
Entropy	118.010 cal/mol-K
Dipole Moment	8.1977 Debye
Server	batch (528434)
CPU time	12266.2 sec

Step	Energy
0	-3112.21240022
1	-3112.21275979
2	-3112.21297616
3	-3112.21302590
4	-3112.21307620
5	-3112.21308775
6	-3112.21308837
7	-3112.21308830
8	-3112.21308817
9	-3112.21308810
10	-3112.21308829
11	-3112.21308810
12	-3112.21308810
13	-3112.21308810
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	0.60147	0.02006287963
b	0.32280	0.01076744899
c	0.24591	0.00820267467

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	28.4973	3.0031
2	A	33.1537	0.3405
3	A	55.2645	0.9291
4	A	88.2317	4.2920
5	A	131.5922	4.0176
6	A	140.9739	11.9399
7	A	199.5283	7.8397
8	A	217.7874	17.5276
9	A	265.6564	2.8721
10	A	317.1338	37.9975
11	A	396.6833	2.4280
12	A	409.1323	0.9948
13	A	455.4367	6.4848
14	A	469.8789	11.6584
15	A	527.7208	156.5834
16	A	565.1162	61.9014
17	A	580.7767	68.6775
18	A	617.7900	4.2812
19	A	627.5262	0.8292
20	A	655.7253	47.4764
21	A	698.8285	43.9113
22	A	709.7004	12.3830
23	A	772.1158	23.7173
24	A	794.0596	40.5860
25	A	803.5867	41.0845
26	A	825.5896	8.5736
27	A	848.0461	0.3858
28	A	854.1020	5.0255
29	A	935.9751	1.6798
30	A	969.4604	40.4831
31	A	978.9258	0.7953
32	A	1004.6846	38.4675
33	A	1008.4908	5.4667
34	A	1014.1051	7.1024
35	A	1015.0554	5.4048
36	A	1017.9566	1.5963
37	A	1041.1384	1.1196
38	A	1046.9038	0.6859
39	A	1052.8300	3.3560
40	A	1086.1369	25.0856
41	A	1115.0052	11.0423
42	A	1140.1139	9.3996
43	A	1178.6582	40.7601
44	A	1194.0912	4.5471
45	A	1202.6356	4.4660
46	A	1203.0651	118.8082
47	A	1213.1327	34.5414
48	A	1225.8847	94.5672
49	A	1274.2154	8.7011
50	A	1315.1984	101.2132
51	A	1362.4083	4.6843
52	A	1370.1743	10.5513
53	A	1390.8091	123.2743
54	A	1424.4216	145.5615
55	A	1479.3513	136.9236
56	A	1496.7688	21.0352
57	A	1512.6073	112.2539
58	A	1532.2038	4.5710
59	A	1563.7511	519.3972
60	A	1596.2836	0.5467
61	A	1630.3677	2.1022
62	A	1641.0208	204.9519
63	A	1649.6260	520.1631
64	A	3133.7246	8.2670
65	A	3177.9962	4.7977
66	A	3200.6918	1.1344
67	A	3205.3233	0.4887
68	A	3211.4855	8.2508
69	A	3219.2012	26.6256
70	A	3221.2675	1.4439
71	A	3226.3440	34.1613
72	A	3227.1985	0.7670
73	A	3236.5623	4.7969
74	A	3243.0743	8.9703
75	A	3273.1466	18.4999
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

WE ARE REACHING THE STAGE WHERE THE PROBLEMS WE MUST SOLVE ARE GOING TO BECOME INSOLUBLE WITHOUT COMPUTERS. I DO NOT FEAR COMPUTERS. I FEAR THE LACK OF THEM. -- ISSAC ASIMOV