WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) NMR
Method	B3LYP
Stoichiometry	C17H18O2
Symmetry	C1
Basis	6-311+G(2d,p)
RB3LYP Energy	-809.336676614 Hartree
Dipole Moment	1.5659 Debye
Server	class (386933)
CPU time	7063.6 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	0.4343789	0.01448932048
b	0.2911448	0.00971154518
c	0.2060126	0.00687184065

Atom	Symbol	Charge
1	C	1.069239
2	C	-0.345050
3	C	-0.525353
4	C	0.372461
5	C	-0.593644
6	H	0.144094
7	H	0.141136
8	H	0.131873
9	O	-0.440751
10	H	0.142487
11	H	0.154644
12	H	0.145709
13	H	0.126317
14	C	0.720764
15	C	-0.331605
16	C	-0.259703
17	C	-0.134779
18	C	-0.396019
19	C	-0.335368
20	H	0.109612
21	H	0.084983
22	H	0.084927
23	H	0.085372
24	H	0.109141
25	C	0.740866
26	C	0.096958
27	C	-0.140609
28	C	-0.105233
29	C	-0.272529
30	C	-0.871852
31	H	0.100209
32	H	0.083350
33	H	0.082854
34	H	0.083265
35	H	0.119831
36	O	-0.416655
37	H	0.239060

Atom	Symbol	Isotropic	Anisotropy
1	C*	83.5768	33.8260
2	C*	40.5357	28.4278
3	C*	40.8387	54.4896
4	C*	215.8419	191.0487
5	C*	30.9508	59.3561
6	H*	1.8225	7.5800
7	H*	1.9505	4.2995
8	H*	2.2180	4.3906
9	O	-313.6086	981.0615
10	H*	1.9802	8.0400
11	H*	2.9443	6.7642
12	H*	2.4368	5.9443
13	H*	2.6105	5.7373
14	C*	157.1327	196.4111
15	C*	128.9511	179.3699
16	C*	132.7387	182.2562
17	C*	132.2984	183.3300
18	C*	133.7502	183.9221
19	C*	135.7865	188.8454
20	H*	7.6863	11.9730
21	H*	7.4922	6.0404
22	H*	7.4767	4.3944
23	H*	7.6507	5.6284
24	H*	8.0646	10.8718
25	C*	153.3038	192.3526
26	C*	130.1358	191.4782
27	C*	132.7025	182.7454
28	C*	130.8107	181.7102
29	C*	132.7761	183.2401
30	C*	132.0878	181.4335
31	H*	6.9079	11.0864
32	H*	7.3669	5.9559
33	H*	7.3987	4.1112
34	H*	7.6465	5.2316
35	H*	8.3738	10.7857
36	O	229.2173	52.9187
37	H*	0.4828	13.2356
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1H NMR Spectrum
13C NMR Spectrum
Peak Width (ppm)
Simulate proton splitting
NMR Field			MHz
Proton-proton coupling			Hz

HEAVEN'S NET CASTS WIDE. THOUGH ITS MESHES ARE COARSE, NOTHING SLIPS THROUGH. -- LAO-TSU