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	-955.532951193 Hartree
ZPE	0.108438 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-955.414376 Hartree
Enthalpy	-955.413432 Hartree
Free Energy	-955.461775 Hartree
Cv	36.006 cal/mol-K
Entropy	101.747 cal/mol-K
Dipole Moment	1.6476 Debye
Server	batch (526623)
CPU time	1558.2 sec

Step	Energy
0	-955.531184764
1	-955.532555670
2	-955.532933077
3	-955.532949958
4	-955.532951193
5	-955.532951193
6	-955.532951193
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	1.75554	0.05855851117
b	0.54171	0.01806950060
c	0.41397	0.01380855285

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A"	34.2379	17.3441
2	A"	94.6513	121.3116
3	A"	107.0399	1.6995
4	A'	122.8614	2.5650
5	A"	180.5799	1.7679
6	A"	215.4161	0.7412
7	A'	271.1558	1.4914
8	A'	339.3757	6.0238
9	A'	352.6879	0.1850
10	A'	402.5798	2.5225
11	A"	437.5549	0.5306
12	A'	493.4826	2.5706
13	A"	503.1294	4.4619
14	A'	670.6506	5.5935
15	A"	680.4079	1.5144
16	A"	734.6989	39.2269
17	A'	750.5025	68.6394
18	A"	817.0470	17.3347
19	A'	877.1421	0.7138
20	A"	906.3736	7.5429
21	A"	942.7714	0.2776
22	A'	950.5765	48.5380
23	A"	997.4532	0.5545
24	A'	1016.6368	3.8562
25	A'	1096.5292	55.2382
26	A'	1110.2971	14.2801
27	A'	1143.1005	28.5989
28	A'	1200.2778	6.1094
29	A'	1264.2891	281.6714
30	A'	1325.9318	16.6401
31	A'	1358.9960	2.9912
32	A'	1458.4739	39.4600
33	A'	1467.9639	88.6537
34	A'	1522.3012	19.8457
35	A'	1628.8624	40.7914
36	A'	1650.6834	1.0528
37	A'	1849.1624	223.5639
38	A'	3204.3355	6.9259
39	A'	3226.8212	2.3653
40	A'	3235.8050	2.7130
41	A'	3247.5828	0.0649
42	A'	3708.4191	60.0943
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

THE REAL VOYAGE OF DISCOVERY CONSISTS NOT IN SEEKING NEW LANDSCAPES BUT IN HAVING NEW EYES. -- MARCEL PROUST