WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) NMR Geom=Connectivity
Stoichiometry	C9H9BrO3
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-3145.75681828 Hartree
Dipole Moment	1.3287 Debye
Server	batch (294127)
CPU time	499.7 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	0.9708033	0.03238251244
b	0.4039055	0.01347283727
c	0.3183419	0.01061874278

Atom	Symbol	Charge
1	C	0.063695
2	C	-0.218708
3	C	0.610998
4	O	-0.473465
5	O	-0.547903
6	H	0.420569
7	H	0.217729
8	Br	-0.096928
9	C	0.137802
10	C	-0.164280
11	C	-0.134493
12	C	-0.124629
13	C	-0.132535
14	C	-0.167621
15	H	0.148149
16	H	0.131070
17	H	0.130264
18	H	0.131307
19	H	0.134730
20	H	0.152122
21	O	-0.638792
22	H	0.420917

Atom	Symbol	Isotropic	Anisotropy
1	C*	75.1679	38.7409
2	C*	59.4788	33.0303
3	C*	164.2637	96.8732
4	O	-50.0510	503.7796
5	O	130.8855	173.9408
6	H*	5.9453	11.8054
7	H*	3.8525	6.0232
8	Br	2194.1916	1153.1129
9	C*	131.8883	169.6457
10	C*	123.3302	156.3340
11	C*	120.2515	163.6758
12	C*	121.4699	166.6508
13	C*	121.7161	166.5468
14	C*	119.4612	172.3986
15	H*	7.6116	9.7881
16	H*	7.2761	4.8330
17	H*	7.1972	3.9207
18	H*	7.1625	5.0090
19	H*	7.2663	8.6779
20	H*	4.9184	3.2158
21	O	268.5392	29.3302
22	H*	3.2031	17.2355
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1H NMR Spectrum
13C NMR Spectrum
Peak Width (ppm)

SEE YOU NOW, YOUR BAIT OF FALSEHOOD TAKES THIS CARP OF TRUTH. AND THUS DO WE OF WISDOM AND OF REACH... BY INDIRECTIONS FIND DIRECTIONS OUT. -- HAMLET, II, 1