WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C5H6Cl2
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-1114.49182613 Hartree
ZPE	0.097564 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-1114.387144 Hartree
Enthalpy	-1114.386199 Hartree
Free Energy	-1114.427140 Hartree
Cv	25.006 cal/mol-K
Entropy	86.166 cal/mol-K
Dipole Moment	1.4914 Debye
Server	batch (428949)
CPU time	1704.9 sec

Geometry Sequence Energies

Step	Energy
0	-1113.70766687
1	-1114.00780067
2	-1114.29410312
3	-1114.35060935
4	-1114.43672504
5	-1114.46181789
6	-1114.47048331
7	-1114.48088498
8	-1114.48945793
9	-1114.49026618
10	-1114.49048961
11	-1114.49088498
12	-1114.49128541
13	-1114.49159774
14	-1114.49180893
15	-1114.49181780
16	-1114.49182517
17	-1114.49182607
18	-1114.49182613
19	-1114.49182613
20	-1114.49182613
Animation speed
Loop	None Loop Cycle

Rotational Constants

Vibrational Modes

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	58.6342	1.4505
2	A	117.6645	1.8068
3	A	213.5704	0.9519
4	A	273.9568	1.0718
5	A	324.9651	2.7664
6	A	417.7495	6.7391
7	A	433.6008	6.2357
8	A	554.3159	12.3885
9	A	729.4597	41.4985
10	A	777.3115	12.0655
11	A	823.9337	22.6986
12	A	856.2546	10.0091
13	A	875.0523	87.8564
14	A	980.4454	2.8195
15	A	1003.5034	6.6021
16	A	1061.5634	1.7641
17	A	1064.0916	5.7209
18	A	1119.4606	1.2432
19	A	1188.5324	2.3089
20	A	1236.6189	0.8355
21	A	1262.3062	6.5293
22	A	1281.3693	0.4092
23	A	1322.7041	20.1331
24	A	1329.2993	37.5567
25	A	1485.4661	6.0306
26	A	1505.5230	3.2581
27	A	1753.2857	29.0957
28	A	3067.9463	15.4764
29	A	3072.8706	3.5667
30	A	3121.6864	5.1458
31	A	3128.2743	11.4064
32	A	3149.0744	16.7083
33	A	3234.9913	6.4936
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

Quote