WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C7H5ClO2
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-880.416923382 Hartree
ZPE	0.106208 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-880.302418 Hartree
Enthalpy	-880.301474 Hartree
Free Energy	-880.344943 Hartree
Cv	31.077 cal/mol-K
Entropy	91.490 cal/mol-K
Dipole Moment	0.3834 Debye
Server	batch (526729)
CPU time	836.9 sec

Step	Energy
0	-880.415470273
1	-880.416831170
2	-880.416915776
3	-880.416923382
4	-880.416923382
5	-880.416923382
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	2.21750	0.07396783811
b	0.70242	0.02343020917
c	0.53345	0.01779397666

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A"	60.4881	1.9759
2	A"	148.8650	0.2453
3	A'	158.6978	1.5082
4	A"	203.4491	0.0600
5	A'	308.2001	0.8325
6	A'	376.4635	5.8166
7	A'	409.5596	3.4327
8	A"	430.2690	5.7973
9	A"	494.7950	0.4252
10	A'	517.0285	7.3196
11	A"	619.2239	89.6343
12	A'	642.4014	43.6750
13	A"	691.5357	1.2474
14	A'	697.4763	35.8287
15	A"	763.5596	88.6641
16	A"	824.1026	4.7133
17	A'	841.1648	27.9367
18	A"	919.8353	5.8416
19	A"	944.7788	0.5478
20	A"	996.8714	0.4960
21	A'	1016.9606	3.5514
22	A'	1103.6893	77.4700
23	A'	1110.4364	14.8342
24	A'	1148.9568	66.6179
25	A'	1197.7082	39.7690
26	A'	1215.0847	218.9140
27	A'	1321.2347	2.6911
28	A'	1359.5747	3.4625
29	A'	1394.7365	141.4238
30	A'	1463.1914	15.0747
31	A'	1524.3146	21.9537
32	A'	1629.8280	44.3815
33	A'	1652.3070	4.5170
34	A'	1823.7772	295.4954
35	A'	3203.1591	6.9984
36	A'	3225.7946	2.6438
37	A'	3234.9044	2.5713
38	A'	3248.6895	0.6794
39	A'	3696.8590	79.5798
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

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