WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) NMR
Method	B3LYP
Stoichiometry	C8H8O2
Symmetry	CS
Basis	6-311+G(2d,p)
RB3LYP Energy	-460.262080247 Hartree
Dipole Moment	2.0196 Debye
Server	class (386622)
CPU time	730.2 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	2.6389960	0.08802743130
b	0.9380076	0.03128856564
c	0.6950082	0.02318297814

Atom	Symbol	Charge
1	C	-0.520795
2	C	0.390569
3	C	0.797903
4	C	0.008281
5	C	0.086624
6	C	0.165516
7	C	-0.287250
8	C	-0.842063
9	H	0.093542
10	H	0.089189
11	H	0.100327
12	O	-0.438957
13	H	0.278977
14	H	0.114305
15	O	-0.468446
16	H	0.150920
17	H	0.140680
18	H	0.140680

Atom	Symbol	Isotropic	Anisotropy
1	C*	27.9074	45.0284
2	C*	202.2031	167.9404
3	C*	143.9829	170.3177
4	C*	116.6707	146.0835
5	C*	164.7707	141.8446
6	C*	124.6828	157.3399
7	C*	134.5938	182.1918
8	C*	126.0496	170.8865
9	H*	7.6127	7.5803
10	H*	7.5370	5.2486
11	H*	7.3526	5.6890
12	O	205.0519	70.5974
13	H*	4.0052	12.3722
14	H*	7.7605	7.1408
15	O	-292.7307	962.5037
16	H*	2.1488	6.1112
17	H*	2.7234	4.5246
18	H*	2.7234	4.5246
*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