WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C7H5ClO3
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-955.532708185 Hartree
ZPE	0.108366 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-955.414156 Hartree
Enthalpy	-955.413212 Hartree
Free Energy	-955.461905 Hartree
Cv	36.018 cal/mol-K
Entropy	102.484 cal/mol-K
Dipole Moment	4.4590 Debye
Server	batch (526625)
CPU time	1617.6 sec

Step	Energy
0	-955.529274567
1	-955.532354782
2	-955.532688331
3	-955.532706588
4	-955.532707936
5	-955.532708185
6	-955.532708185
7	-955.532708185
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	2.22356	0.07416997795
b	0.48836	0.01628993615
c	0.40042	0.01335657350

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A"	27.5502	26.0931
2	A"	73.9478	107.8699
3	A"	108.3306	3.8831
4	A'	131.2492	0.9994
5	A"	190.4963	0.0619
6	A"	205.3448	1.5134
7	A'	246.8619	1.3316
8	A'	337.0434	2.7034
9	A'	363.7271	2.1931
10	A'	412.2510	5.1921
11	A"	435.3701	0.1541
12	A'	496.5990	3.0090
13	A"	511.3662	4.1949
14	A'	669.3028	2.3977
15	A"	680.4889	1.5796
16	A"	732.7381	41.3985
17	A'	746.2607	88.8714
18	A"	810.0801	15.1606
19	A'	866.8873	34.5886
20	A"	923.9624	2.1922
21	A"	939.4474	6.6070
22	A'	957.9072	13.3449
23	A"	985.9612	0.1273
24	A'	1016.4896	1.0180
25	A'	1108.8159	23.5305
26	A'	1118.4856	16.0708
27	A'	1126.0509	0.5191
28	A'	1204.8006	8.3879
29	A'	1262.2823	357.3528
30	A'	1318.1388	3.2657
31	A'	1359.5150	2.2640
32	A'	1461.0060	53.5633
33	A'	1468.9862	98.2578
34	A'	1520.1140	16.0917
35	A'	1629.8012	26.3739
36	A'	1650.0020	2.8808
37	A'	1849.2376	205.6369
38	A'	3202.8501	7.1836
39	A'	3226.6015	3.1408
40	A'	3237.1476	3.0894
41	A'	3243.5545	3.0383
42	A'	3710.1221	62.9197
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

We find comfort among those who agree with us -- growth among those who don't. -- Frank A. Clark