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	-955.541219423 Hartree
ZPE	0.109172 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-955.422534 Hartree
Enthalpy	-955.421590 Hartree
Free Energy	-955.468171 Hartree
Cv	35.066 cal/mol-K
Entropy	98.038 cal/mol-K
Dipole Moment	2.8275 Debye
Server	batch (526621)
CPU time	1820 sec

Step	Energy
0	-955.490372515
1	-955.529337021
2	-955.539827172
3	-955.540192600
4	-955.541154095
5	-955.541216723
6	-955.541219423
7	-955.541219423
8	-955.541219423
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	1.79675	0.05993312880
b	0.53884	0.01797376771
c	0.41452	0.01382689887

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A"	41.4844	0.1030
2	A"	109.6259	0.0329
3	A'	122.6080	0.1788
4	A"	187.5106	0.0563
5	A"	222.7289	0.2978
6	A'	281.2159	4.6012
7	A'	349.4738	3.7924
8	A'	389.5408	29.0847
9	A'	409.4462	7.7836
10	A"	425.3048	47.5774
11	A"	448.1985	22.2736
12	A'	502.6683	4.1811
13	A"	518.6647	29.9508
14	A'	673.4317	4.2315
15	A"	682.3698	0.9471
16	A"	740.1437	64.9817
17	A'	771.1916	36.3692
18	A"	816.7492	13.2081
19	A"	911.3151	7.0971
20	A'	919.4706	26.6499
21	A"	943.3277	0.2837
22	A'	948.8973	28.2091
23	A"	996.5275	0.3583
24	A'	1016.7424	2.8413
25	A'	1106.8491	42.1903
26	A'	1113.4760	19.6963
27	A'	1152.6784	34.5343
28	A'	1201.6515	4.3165
29	A'	1292.4753	227.7754
30	A'	1334.0608	81.7855
31	A'	1361.3192	4.9273
32	A'	1462.1197	18.9127
33	A'	1523.9093	20.5898
34	A'	1530.0905	215.8097
35	A'	1628.7891	40.5705
36	A'	1650.7583	3.3651
37	A'	1791.2310	179.4699
38	A'	3206.4433	5.9710
39	A'	3227.5606	1.8937
40	A'	3236.1720	2.1585
41	A'	3246.6917	1.0554
42	A'	3426.1509	56.7164
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

NO HUMAN INVESTIGATION CAN BECOME REAL SCIENCE WITHOUT GOING THROUGH MATHEMATICAL PEOPLE. -- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492