WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C10H12O
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-463.486425221 Hartree
ZPE	0.195285 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-463.280503 Hartree
Enthalpy	-463.279559 Hartree
Free Energy	-463.327706 Hartree
Cv	40.143 cal/mol-K
Entropy	101.332 cal/mol-K
Dipole Moment	1.2341 Debye
Server	batch (235964)
CPU time	2200.6 sec

Step	Energy
0	-463.485896533
1	-463.485978023
2	-463.486056434
3	-463.486183601
4	-463.486283928
5	-463.486400985
6	-463.486422156
7	-463.486425155
8	-463.486425221
9	-463.486425221
10	-463.486425221
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	3.36448	0.11222697270
b	0.52889	0.01764187143
c	0.47102	0.01571153601

Atom	Symbol	Charge
1	C	-0.214426
2	O	-0.506238
3	C	0.373835
4	C	-0.194140
5	C	-0.197878
6	C	0.163244
7	C	-0.192413
8	C	-0.175835
9	H	0.136891
10	H	0.137209
11	C	-0.184530
12	C	-0.099941
13	C	-0.494001
14	H	0.151427
15	H	0.164362
16	H	0.156667
17	H	0.122794
18	H	0.122391
19	H	0.127470
20	H	0.130258
21	H	0.169371
22	H	0.151832
23	H	0.151652

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	45.1478	1.0904
2	A	83.9173	1.6947
3	A	113.9243	1.3836
4	A	141.9843	0.7022
5	A	200.3320	0.3748
6	A	236.1671	0.4472
7	A	252.6851	1.0086
8	A	292.0662	1.6064
9	A	340.6301	2.4680
10	A	400.3260	1.2926
11	A	430.9742	0.1700
12	A	463.2834	4.2967
13	A	505.6024	1.8407
14	A	544.9375	13.2037
15	A	630.6675	10.9869
16	A	664.9276	9.4064
17	A	705.3451	7.7684
18	A	746.7998	9.1148
19	A	775.4905	0.5403
20	A	826.7360	7.1028
21	A	841.5516	11.3405
22	A	861.0558	50.5574
23	A	945.4407	0.5708
24	A	948.7415	12.2729
25	A	968.7764	0.4325
26	A	1001.5159	0.8993
27	A	1030.5546	0.0594
28	A	1071.1426	3.9589
29	A	1079.7583	56.2320
30	A	1104.3453	4.3651
31	A	1148.0883	7.3416
32	A	1184.7826	0.7667
33	A	1212.4207	42.8041
34	A	1218.1011	4.6786
35	A	1226.2725	0.2160
36	A	1287.0915	86.9517
37	A	1309.2803	230.8237
38	A	1349.2724	16.3518
39	A	1361.4709	14.9226
40	A	1429.4630	12.9843
41	A	1457.3726	15.8034
42	A	1471.2345	4.5434
43	A	1499.9514	18.5961
44	A	1519.3659	3.0264
45	A	1521.3263	5.2205
46	A	1523.7662	5.6264
47	A	1535.6816	43.0373
48	A	1566.0468	102.2630
49	A	1620.9195	10.0427
50	A	1671.2462	85.6395
51	A	1720.7244	0.7193
52	A	3024.3865	70.9556
53	A	3027.0394	28.0360
54	A	3079.1922	28.7254
55	A	3082.6115	45.5783
56	A	3128.1874	6.2425
57	A	3137.6926	5.9844
58	A	3156.2502	29.7378
59	A	3160.9653	50.9766
60	A	3180.7643	19.0105
61	A	3206.3450	6.6127
62	A	3223.0441	21.3844
63	A	3224.9597	3.7358
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

ALL MEN WHO EXPLORE DEPLORE THAT FRUSTRATING HURDLE THE GIRDLE. -- COLIN FLETCHER