WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C8H14
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-313.222215954 Hartree
ZPE	0.199551 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-313.012379 Hartree
Enthalpy	-313.011434 Hartree
Free Energy	-313.058485 Hartree
Cv	36.354 cal/mol-K
Entropy	99.027 cal/mol-K
Dipole Moment	0.8407 Debye
Server	batch (202680)
CPU time	1221.1 sec

Geometry Sequence Energies

Step	Energy
0	-313.214201865
1	-313.221359753
2	-313.216816048
3	-313.221679325
4	-313.221298100
5	-313.222152164
6	-313.222151965
7	-313.222206861
8	-313.222215954
9	-313.222215954
10	-313.222215954
Animation speed
Loop	None Loop Cycle

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.403450
2	C	-0.256992
3	C	-0.251804
4	C	-0.246742
5	C	-0.247453
6	C	-0.441740
7	H	0.142400
8	H	0.141980
9	H	0.141980
10	H	0.130655
11	H	0.130654
12	H	0.129251
13	H	0.129251
14	H	0.129147
15	H	0.129144
16	H	0.145333
17	H	0.145338
18	C	0.362997
19	C	-0.526508
20	H	0.184048
21	H	0.166260
22	H	0.166252

Vibrational Modes

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	57.5487	0.0525
2	A	79.1906	0.0279
3	A	80.1727	0.0000
4	A	135.6465	0.0007
5	A	152.9599	0.0001
6	A	177.5953	0.0745
7	A	248.7618	0.0001
8	A	275.2358	0.1011
9	A	348.5530	0.7138
10	A	358.8536	2.3083
11	A	454.1091	0.0428
12	A	537.6804	2.6406
13	A	597.1191	48.6029
14	A	611.3999	48.8132
15	A	740.1151	4.3299
16	A	751.5452	0.0764
17	A	803.8616	0.3723
18	A	900.0274	0.3197
19	A	902.5735	1.9120
20	A	954.5067	0.3628
21	A	1010.7103	0.1543
22	A	1025.6986	0.1480
23	A	1032.7747	0.3687
24	A	1060.7062	0.9974
25	A	1073.6754	0.0901
26	A	1143.3459	2.7538
27	A	1154.6367	0.0000
28	A	1238.3241	0.0634
29	A	1263.8695	5.5660
30	A	1295.4099	0.2547
31	A	1327.4678	0.9634
32	A	1333.5039	0.0770
33	A	1347.7009	0.0001
34	A	1352.8387	0.8022
35	A	1381.7708	4.5736
36	A	1414.0806	1.8902
37	A	1426.8970	0.2394
38	A	1443.2338	1.2444
39	A	1505.9036	0.8866
40	A	1516.5774	0.0795
41	A	1516.9285	0.5557
42	A	1525.5723	0.7831
43	A	1530.2810	5.9069
44	A	1536.0180	0.3973
45	A	1544.2348	4.1117
46	A	2239.9074	4.6522
47	A	3013.1294	0.7673
48	A	3017.3495	7.9128
49	A	3024.7786	10.8755
50	A	3028.5655	64.1627
51	A	3035.4194	0.5243
52	A	3042.3699	33.2527
53	A	3047.0529	2.5381
54	A	3047.9008	58.4672
55	A	3052.3684	6.0298
56	A	3068.1370	34.4189
57	A	3092.1022	70.1205
58	A	3107.1086	72.0796
59	A	3111.7949	43.9469
60	A	3495.0382	58.4797
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

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