WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) NMR Geom=Connectivity
Stoichiometry	C17H18O2
Symmetry	C2
Basis	6-31G(d)
RB3LYP Energy	-809.099271015 Hartree
Dipole Moment	0.6279 Debye
Server	batch (390487)
CPU time	708.4 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	0.4132234	0.01378364895
b	0.3573653	0.01192042329
c	0.2141613	0.00714365203

Atom	Symbol	Charge
1	C	0.067267
2	C	0.067267
3	O	-0.535638
4	C	0.545776
5	O	-0.535638
6	C	-0.452980
7	H	0.152161
8	H	0.153339
9	H	0.152637
10	C	-0.452980
11	H	0.152637
12	H	0.152161
13	H	0.153339
14	H	0.131110
15	C	0.136823
16	C	-0.174271
17	C	-0.133012
18	C	-0.126346
19	C	-0.134378
20	C	-0.177361
21	H	0.134821
22	H	0.130693
23	H	0.129145
24	H	0.130144
25	H	0.142958
26	H	0.131110
27	C	0.136823
28	C	-0.174271
29	C	-0.133012
30	C	-0.126346
31	C	-0.134378
32	C	-0.177361
33	H	0.134821
34	H	0.130693
35	H	0.129145
36	H	0.130144
37	H	0.142958

Atom	Symbol	Isotropic	Anisotropy
1	C*	86.7552	39.8551
2	C*	86.7552	39.8551
3	O	217.1542	90.0581
4	C*	108.0667	41.4640
5	O	217.1542	90.0581
6	C*	27.1757	37.6565
7	H*	1.4449	8.2814
8	H*	1.5367	7.8965
9	H*	1.6131	6.7312
10	C*	27.1757	37.6565
11	H*	1.6131	6.7312
12	H*	1.4449	8.2814
13	H*	1.5367	7.8965
14	H*	4.5146	5.4775
15	C*	130.4079	170.6255
16	C*	119.6066	170.4081
17	C*	121.9024	166.1178
18	C*	121.0029	165.5676
19	C*	120.6478	164.3540
20	C*	121.6439	157.6182
21	H*	6.4284	8.6574
22	H*	7.0050	5.1880
23	H*	7.1657	3.7910
24	H*	7.3130	5.2910
25	H*	7.6546	10.5476
26	H*	4.5146	5.4775
27	C*	130.4079	170.6255
28	C*	119.6066	170.4081
29	C*	121.9024	166.1178
30	C*	121.0029	165.5676
31	C*	120.6478	164.3540
32	C*	121.6439	157.6182
33	H*	6.4284	8.6574
34	H*	7.0050	5.1880
35	H*	7.1657	3.7910
36	H*	7.3130	5.2910
37	H*	7.6546	10.5476
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1H NMR Spectrum
13C NMR Spectrum
Peak Width (ppm)

Discoveries are often made by not following instructions, by going off the main road, by trying the untried. -- Frank Tyger