WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) NMR Geom=Connectivity
Stoichiometry	C10H18O
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-467.114568512 Hartree
Dipole Moment	1.4445 Debye
Server	batch (569421)
CPU time	514.6 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	1.3898576	0.04636065928
b	1.1567110	0.03858372581
c	1.0832095	0.03613197968

Atom	Symbol	Isotropic	Anisotropy
1	C*	49.5121	13.4419
2	C*	52.7783	24.3533
3	C*	79.5448	42.0598
4	C*	43.0143	25.8409
5	C*	47.6867	38.7217
6	C*	29.8332	22.3883
7	C*	36.4333	33.5287
8	H*	1.7098	8.1706
9	H*	1.0472	9.0347
10	H*	1.8292	9.9854
11	H*	1.0451	10.3825
12	H*	1.8245	8.9136
13	H*	1.8046	7.7048
14	H*	1.6148	8.6302
15	O	252.9717	66.2734
16	H*	0.2646	17.6583
17	H*	3.8162	5.0389
18	C*	14.0544	18.8034
19	H*	1.5990	8.2478
20	H*	0.7292	8.4210
21	H*	0.9548	10.4412
22	C*	21.7998	33.0230
23	H*	0.9549	8.3785
24	H*	0.8653	9.5406
25	H*	1.0111	8.3932
26	C*	21.7600	29.5631
27	H*	0.8029	9.7296
28	H*	0.9603	8.1868
29	H*	2.0703	6.8686
*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

THOUGH I SPEAK WITH THE TONGUES OF MEN AND OF ANGELS, AND HAVE NOT LOVE, I AM BECOME AS SOUNDING BRASS, A TINKLING CYMBAL. AND THOUGH I HAVE THE GIFT OF PROPHECY, AND UNDERSTAND ALL MYSTERIES, AND ALL KNOWLEDGE. AND THOUGH I HAVE ALL FAITH, SO THAT I COULD REMOVE MOUNTAINS, AND HAVE NOT LOVE, I AM NOTHING. AND THOUGH I BESTOW ALL MY GOODS TO FEED THE POOR, AND THOUGH I GIVE MY BODY TO BE BURNED, AND HAVE NOT LOVE IT PROFITETH ME NOTHING. LOVE SUFFERETH LONG, AND IS KIND, LOVE ENVIETH NOT, LOVE VAUNTETH NOT ITSELF, IS NOT PUFFED UP, DOTH NOT BEHAVE ITSELF UNSEEMLY, SEEKETH NOT HER OWN, IS NOT EASILY PROVOKED, THINKETH NO EVIL, REJOICETH NOT IN INIQUITY, BUT REJOICETH IN THE TRUTH, BEARETH ALL THINGS, BELIEVETH ALL THINGS, HOPETH ALL THINGS, ENDURETH ALL THINGS. LOVE NEVER FAILETH, BUT WHETHER THERE BE PROPHECIES, THEY SHALL FAIL, WHETHER THERE BE TONGUES, THEY SHALL CEASE, WHETHER THERE BE KNOWLEDGE, IT SHALL VANISH AWAY. FOR WE KNOW IN PART, AND WE PROPHESY IN PART. BUT WHEN THAT WHICH IS PERFECT IS COME, THEN THAT WHICH IS IN PART SHALL BE DONE AWAY. WHEN I WAS A CHILD, I SPAKE AS A CHILD, I UNDERSTOOD AS A CHILD, I THOUGHT AS A CHILD. BUT WHEN I BECAME A MAN, I PUT AWAY CHILDISH THINGS. FOR NOW WE SEE THROUGH A GLASS, DARKLY, BUT THEN FACE TO FACE. NOW I KNOW IN PART. BUT THEN SHALL I KNOW EVEN AS ALSO I AM KNOWN. AND NOW ABIDETH FAITH, HOPE AND LOVE, THESE THREE. BUT THE GREATEST OF THESE IS LOVE. I CORINTHIANS 13