WebMO Job Summary

Quantity	Value
Route	#N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry	C7H5ClO
Symmetry	CS
Basis	6-311+G(2d,p)
RM062X Energy	-805.129446869 Hartree
ZPE	0.100986 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-805.021001 Hartree
Enthalpy	-805.020056 Hartree
Free Energy	-805.061263 Hartree
Cv	27.486 cal/mol-K
Entropy	86.727 cal/mol-K
Dipole Moment	2.1355 Debye
Server	batch (126656)
CPU time	4647.9 sec

Step	Energy
0	-805.129422142
1	-805.129445458
2	-805.129446869
3	-805.129446869
4	-805.129446869
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	5.10770	0.17037453290
b	0.69506	0.02318470600
c	0.61180	0.02040745134

Atom	Symbol	Charge
1	C	-0.571808
2	C	1.134241
3	C	-0.631373
4	C	-0.720211
5	C	0.536189
6	C	-0.077582
7	H	0.167147
8	C	-0.057991
9	O	-0.367284
10	H	0.118974
11	H	0.142357
12	H	0.160657
13	Cl	0.005091
14	H	0.161593

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A"	80.8653	3.7484
2	A"	167.4518	6.8998
3	A'	182.6147	7.0991
4	?A	309.7718	1.2061
5	?A	310.5359	3.2516
6	A'	360.9139	8.0518
7	A"	425.3826	0.4265
8	A"	500.1809	17.8076
9	A'	553.5313	17.8014
10	A'	640.6976	0.7398
11	A'	716.4579	3.1532
12	A"	736.8875	0.1626
13	A"	848.0515	41.0258
14	A'	855.8457	78.4284
15	A"	861.9869	13.3292
16	A"	983.1743	0.2424
17	A"	1008.2523	0.0944
18	A'	1039.4831	14.0791
19	A"	1043.0645	1.3804
20	A'	1125.7496	65.2328
21	A'	1132.9467	9.4840
22	A'	1194.8680	18.2831
23	A'	1242.4844	68.4323
24	A'	1318.5840	4.0756
25	A'	1330.8398	17.8797
26	A'	1419.3521	20.6229
27	A'	1459.8367	8.8408
28	A'	1542.7609	16.2328
29	A'	1650.3645	24.0071
30	A'	1673.9802	112.7189
31	A'	1835.0651	309.1795
32	A'	2978.1438	85.3611
33	A'	3176.7117	1.9444
34	A'	3197.0082	0.9048
35	A'	3211.3277	0.1046
36	A'	3212.6803	0.5001
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

LENDING MONEY TO FRIENDS CAUSES THEM TO LOSE THEIR MEMORIES. -- PETER'S THEORY OF RECIPROCAL INHIBITION OF FISCAL RECALL