WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C6H10Cl2Ni2
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-4171.44430112 Hartree
ZPE	0.147491 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-4171.283542 Hartree
Enthalpy	-4171.282598 Hartree
Free Energy	-4171.339561 Hartree
Cv	46.302 cal/mol-K
Entropy	119.888 cal/mol-K
Dipole Moment	0.0487 Debye
Server	localhost (405)
CPU time	7203.9 sec

Step	Energy
0	-4169.70369861
1	-4170.17575039
2	-4170.79274409
3	-4171.22598531
4	-4171.31145045
5	-4171.35381313
6	-4171.39855911
7	-4171.40924185
8	-4171.41993182
9	-4171.42415971
10	-4171.42989708
11	-4171.43086383
12	-4171.43090845
13	-4171.43317679
14	-4171.43485973
15	-4171.43639189
16	-4171.43822483
17	-4171.43989716
18	-4171.44149212
19	-4171.44241519
20	-4171.44286621
21	-4171.44312603
22	-4171.44327428
23	-4171.44337572
24	-4171.44342910
25	-4171.44348787
26	-4171.44350166
27	-4171.44351351
28	-4171.44355259
29	-4171.44359374
30	-4171.44364240
31	-4171.44371818
32	-4171.44382769
33	-4171.44392616
34	-4171.44408348
35	-4171.44419411
36	-4171.44424051
37	-4171.44426638
38	-4171.44427171
39	-4171.44428620
40	-4171.44429127
41	-4171.44430012
42	-4171.44430054
43	-4171.44430068
44	-4171.44430100
45	-4171.44430112
46	-4171.44430112
47	-4171.44430112
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	1.74803	0.05830800453
b	0.42348	0.01412577230
c	0.34961	0.01166173433

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	7.3840	2.9915
2	A	60.2845	0.3849
3	A	78.7298	0.0012
4	A	111.7720	5.7327
5	A	120.2982	0.0000
6	A	128.6350	0.0033
7	A	135.6058	1.6605
8	A	167.9782	0.0000
9	A	256.6348	0.0003
10	A	278.8466	13.8861
11	A	284.8372	0.0030
12	A	294.4520	56.4403
13	A	398.7047	0.6281
14	A	399.6738	0.0002
15	A	443.6926	0.0160
16	A	446.2206	4.1027
17	A	479.9982	0.0726
18	A	480.3355	0.0019
19	A	573.8847	0.0032
20	A	573.9903	12.2960
21	A	770.0130	9.8208
22	A	770.8848	0.1500
23	A	815.1457	0.4133
24	A	815.7904	7.9911
25	A	942.6331	0.0397
26	A	942.6814	0.1735
27	A	993.3969	0.0145
28	A	994.8655	15.3222
29	A	995.7353	0.9575
30	A	995.8001	38.6311
31	A	1026.5094	2.9248
32	A	1026.6891	25.0920
33	A	1071.5160	0.0620
34	A	1071.7157	1.2467
35	A	1227.2454	5.4671
36	A	1227.3677	0.1715
37	A	1266.1409	2.3217
38	A	1266.1652	1.4634
39	A	1446.9327	0.0978
40	A	1447.0539	0.0382
41	A	1544.3573	4.8332
42	A	1544.5088	0.3579
43	A	1556.5351	7.1059
44	A	1556.6791	0.0805
45	A	3120.6538	0.0474
46	A	3120.7891	8.1196
47	A	3125.8096	0.5827
48	A	3125.8272	9.9391
49	A	3164.7125	7.6172
50	A	3164.8066	3.2842
51	A	3218.8054	1.3013
52	A	3218.9237	13.5247
53	A	3221.1708	8.8769
54	A	3221.2418	4.8603
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

TIME IS NATURE'S WAY OF MAKING SURE EVERYTHING DOESN'T HAPPEN AT ONCE. - WOODY ALLEN