WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C7H12
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-273.967994358 Hartree
ZPE	0.174964 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-273.786026 Hartree
Enthalpy	-273.785082 Hartree
Free Energy	-273.823628 Hartree
Cv	27.079 cal/mol-K
Entropy	81.128 cal/mol-K
Dipole Moment	0.2149 Debye
Server	batch (156163)
CPU time	813.8 sec

Step	Energy
0	-273.965172851
1	-273.967943601
2	-273.967989243
3	-273.967993976
4	-273.967994279
5	-273.967994358
6	-273.967994358
7	-273.967994358
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	4.47005	0.14910481837
b	2.24496	0.07488380512
c	1.60546	0.05355238123

Atom	Symbol	Charge
1	C	-0.262784
2	C	-0.320482
3	C	0.185729
4	C	-0.170540
5	C	-0.291126
6	C	-0.262376
7	H	0.128712
8	H	0.133990
9	H	0.140208
10	H	0.137000
11	H	0.108817
12	C	-0.512614
13	H	0.148643
14	H	0.148357
15	H	0.149874
16	H	0.140039
17	H	0.135205
18	H	0.134726
19	H	0.128624

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	128.3556	0.0829
2	A	185.7276	0.6964
3	A	253.2521	0.8244
4	A	304.1259	1.2053
5	A	331.8866	0.3805
6	A	430.7858	0.2891
7	A	441.3627	1.6521
8	A	505.1709	0.2220
9	A	628.3642	0.8314
10	A	771.4106	1.1327
11	A	821.2242	5.3167
12	A	840.9043	1.7544
13	A	870.4634	0.5071
14	A	907.0249	1.1580
15	A	948.0848	3.4282
16	A	982.5655	1.4549
17	A	1026.0443	0.3095
18	A	1062.6282	2.0435
19	A	1071.1424	0.9327
20	A	1111.0909	4.4008
21	A	1115.7153	0.7346
22	A	1179.1303	2.2888
23	A	1181.3849	2.4460
24	A	1213.1320	0.3128
25	A	1282.0028	1.7043
26	A	1309.6104	1.9733
27	A	1352.8778	0.7823
28	A	1386.5884	1.1965
29	A	1394.2592	4.5751
30	A	1401.2889	1.5705
31	A	1413.8318	0.3800
32	A	1442.1182	1.2210
33	A	1504.2645	0.8457
34	A	1509.3773	7.1860
35	A	1512.0901	0.8418
36	A	1519.3774	3.5643
37	A	1523.1907	5.0582
38	A	1531.8665	1.0312
39	A	1751.9722	0.8498
40	A	2998.9888	52.5706
41	A	2999.2716	17.2468
42	A	3022.8499	35.7460
43	A	3027.1897	26.0638
44	A	3030.8304	11.2855
45	A	3042.4927	45.2591
46	A	3046.9108	65.6046
47	A	3065.8506	31.3959
48	A	3076.6272	60.2196
49	A	3081.1335	64.7409
50	A	3117.7761	21.6077
51	A	3144.6637	38.7346
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

IT IS IMPOSSIBLE TO MEDITATE ON TIME AND THE MYSTERY OF NATURE WITHOUT AN OVERWHELMING EMOTION AT THE LIMITATIONS OF HUMAN INTELLIGENCE. -- ALFRED NORTH WHITEHEAD