WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry	C8H16Cl(1+)
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-774.495027215 Hartree
ZPE	0.223553 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-774.259266 Hartree
Enthalpy	-774.258322 Hartree
Free Energy	-774.310136 Hartree
Cv	43.999 cal/mol-K
Entropy	109.051 cal/mol-K
Dipole Moment	11.4164 Debye
Server	batch (569407)
CPU time	15184.6 sec

Step	Energy
0	-774.474642586
1	-774.488777212
2	-774.491646711
3	-774.491604536
4	-774.491555405
5	-774.491185273
6	-774.492021314
7	-774.492698745
8	-774.493391862
9	-774.494114213
10	-774.494369069
11	-774.494616180
12	-774.494687105
13	-774.494701257
14	-774.494714223
15	-774.494722135
16	-774.494741034
17	-774.494743822
18	-774.494756017
19	-774.493281539
20	-774.461679147
21	-774.453623067
22	-774.494761577
23	-774.494699043
24	-774.493815817
25	-774.494799354
26	-774.493364587
27	-774.494976502
28	-774.494355242
29	-774.494988040
30	-774.495021349
31	-774.495024328
32	-774.495025082
33	-774.495025572
34	-774.495026783
35	-774.495027114
36	-774.495027287
37	-774.495027215
38	-774.495027215
39	-774.495027215
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	2.15682	0.07194377118
b	0.67863	0.02263666019
c	0.62170	0.02073767980

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	35.1598	0.2922
2	A	51.1853	1.5676
3	A	95.6337	2.9994
4	A	113.1922	3.2081
5	A	144.2103	4.2744
6	A	187.6991	14.6031
7	A	201.4501	6.5112
8	A	253.4183	0.0482
9	A	286.1448	1.1405
10	A	296.1817	1.7800
11	A	312.8749	0.3088
12	A	365.3912	14.5822
13	A	382.4156	1.8503
14	A	415.6074	1.7927
15	A	432.1487	2.1790
16	A	492.3617	3.4632
17	A	507.1115	18.1380
18	A	553.2723	58.7186
19	A	782.6611	43.0496
20	A	805.8262	50.0267
21	A	822.0941	22.6008
22	A	844.1829	5.4448
23	A	910.2841	24.1145
24	A	953.7936	32.0815
25	A	962.2170	5.5512
26	A	987.7380	35.3695
27	A	1008.3152	65.2123
28	A	1023.9377	4.7886
29	A	1048.6831	9.0098
30	A	1083.4754	15.9029
31	A	1129.4545	81.2542
32	A	1176.8236	56.7608
33	A	1202.0756	73.9146
34	A	1241.6749	170.8749
35	A	1284.7706	38.5439
36	A	1307.6213	196.1731
37	A	1329.0372	76.9692
38	A	1350.0250	22.2401
39	A	1366.9010	91.2537
40	A	1387.5601	0.9786
41	A	1401.1081	103.9930
42	A	1432.1979	15.0352
43	A	1438.6350	0.9936
44	A	1450.0648	7.8829
45	A	1453.6873	19.2517
46	A	1495.6969	1.2968
47	A	1504.8536	0.5423
48	A	1510.2108	10.3602
49	A	1512.5119	13.7739
50	A	1513.9510	27.5057
51	A	1514.5121	6.6227
52	A	1530.0064	31.6290
53	A	1534.9469	4.8849
54	A	2982.6325	88.7070
55	A	3017.8630	52.7641
56	A	3054.7503	18.9525
57	A	3060.4467	13.4852
58	A	3065.1110	15.8981
59	A	3078.9164	12.1476
60	A	3086.6163	15.9644
61	A	3103.4688	3.3570
62	A	3132.7201	6.4822
63	A	3134.9608	14.1363
64	A	3140.8058	21.7915
65	A	3152.0066	10.1809
66	A	3153.9752	35.2929
67	A	3160.9144	10.6510
68	A	3185.6989	4.3334
69	A	3190.4764	8.2174
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

ADVERTISING-- HE WHO HAS SOMETHING TO SELL AND GOES AND WHISPERS IN A WELL, IS NOT SO APT TO GET THE DOLLARS AS HE WHO CLIMBS A TREE AND HOLLERS. -- FROM THE BACK OF A SUGAR PACKET