WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry	C6H9ClO
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-769.473475371 Hartree
ZPE	0.142213 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-769.323572 Hartree
Enthalpy	-769.322628 Hartree
Free Energy	-769.363581 Hartree
Cv	29.286 cal/mol-K
Entropy	86.193 cal/mol-K
Dipole Moment	2.0664 Debye
Server	batch (570021)
CPU time	2495.4 sec

Step	Energy
0	-769.469025812
1	-769.473081590
2	-769.473412396
3	-769.473470018
4	-769.473474962
5	-769.473475371
6	-769.473475371
7	-769.473475371
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	2.60894	0.08702487105
b	1.38766	0.04628735523
c	0.94144	0.03140305818

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	121.1437	0.4416
2	A	147.0538	0.5790
3	A	244.9050	6.7863
4	A	295.8086	2.8345
5	A	309.0389	6.9094
6	A	332.7046	4.1745
7	A	443.0355	108.1572
8	A	451.8666	38.9756
9	A	470.0582	15.9983
10	A	530.8395	21.0815
11	A	584.9500	14.5669
12	A	660.0372	23.8365
13	A	833.3505	41.0021
14	A	845.0160	1.4304
15	A	885.3088	9.8087
16	A	931.5982	0.9467
17	A	968.4608	6.9798
18	A	998.5365	55.9234
19	A	1084.0032	5.1728
20	A	1111.4795	0.2161
21	A	1136.4162	23.1524
22	A	1174.8203	7.6238
23	A	1201.6853	31.9487
24	A	1217.3881	271.7281
25	A	1276.1752	2.8219
26	A	1298.7710	16.9305
27	A	1351.2446	47.8656
28	A	1380.3232	8.0467
29	A	1388.3052	6.4905
30	A	1399.0364	0.2085
31	A	1417.6668	2.5022
32	A	1497.5407	5.3672
33	A	1509.2119	3.9951
34	A	1512.9283	3.9654
35	A	1523.4537	0.1421
36	A	1746.1046	144.5212
37	A	3018.2230	61.4011
38	A	3030.8446	41.7467
39	A	3041.0977	25.7131
40	A	3046.1314	41.4693
41	A	3067.0486	59.8495
42	A	3076.5192	37.0120
43	A	3092.1316	68.9921
44	A	3095.1967	84.2108
45	A	3676.9907	60.2178
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

Everywhere is walking distance if you have the time. -- Steven Wright