WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Method	B3LYP
Stoichiometry	C6H5Cl
Symmetry	C2V
Basis	6-311+G(2d,p)
RB3LYP Energy	-691.942707888 Hartree
ZPE	0.090688 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-691.846522 Hartree
Enthalpy	-691.845578 Hartree
Free Energy	-691.881144 Hartree
Cv	21.011 cal/mol-K
Entropy	74.857 cal/mol-K
Dipole Moment	1.8280 Debye
Server	class (147396)
CPU time	801.3 sec

Step	Energy (au)
0	-691.927968070
1	-691.942193362
2	-691.942668378
3	-691.942707888
4	-691.942707888
5	-691.942707888
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	5.71266	0.19055382641
b	1.56494	0.05220077951
c	1.22842	0.04097568058

Atom	Symbol	Charge
1	C	-0.588133
2	C	-0.150001
3	C	-0.084627
4	C	-0.150001
5	C	-0.588133
6	C	1.119393
7	Cl	-0.058992
8	H	0.115686
9	H	0.090680
10	H	0.087763
11	H	0.090680
12	H	0.115686

				Show all
Mode	Symmetry	Frequency (cm-1)	IR Intensity	Actions
1	B1	187.2103	0.1314
2	B2	296.3425	0.0726
3	A1	414.1183	4.9419
4	A2	418.0075	0.0000
5	B1	484.5689	8.5059
6	B2	630.2130	0.2463
7	B1	705.9313	31.2995
8	A1	711.2620	25.8921
9	B1	759.2875	51.1540
10	A2	840.3186	0.0000
11	B1	919.8117	3.2868
12	A2	974.4931	0.0000
13	B1	995.6627	0.1912
14	A1	1020.2619	1.4253
15	A1	1043.3913	19.7938
16	B2	1095.7318	4.8115
17	A1	1097.5269	44.2049
18	B2	1183.4792	0.0344
19	A1	1197.8362	0.0192
20	B2	1313.3251	0.1227
21	B2	1346.2837	0.5625
22	B2	1480.5841	5.4050
23	A1	1513.2497	43.2985
24	A1	1619.1839	25.3523
25	B2	1623.8564	2.5115
26	A1	3166.9835	0.0546
27	B2	3175.5669	9.1278
28	A1	3188.4903	13.2619
29	B2	3201.4474	4.2561
30	A1	3203.1268	0.3729
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

ABOVE ALL I AM AN OPTIMIST FOR NUMBER THEORY, AND I HOLD THE HOPE THAT WE MAY NOT BE FAR FROM A TIME WHEN IRREFUTABLE ARITHMETIC WILL CELEBRATE ITS TRIUMPHS IN PHYSICS AND CHEMISTRY. -- HERMANN MINKOWSKI, 1905