WebMO Job Summary
324294: 1-Bromo-2-methylpropane, NMR - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) NMR Geom=Connectivity
Stoichiometry
C
4
H
9
Br
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-2729.5587201 Hartree
Dipole Moment
1.8907 Debye
Server
batch (332048)
CPU time
28.4 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
7.6861237
0.25638148976
b
1.4867284
0.04959192136
c
1.3148758
0.04385953565
Partial Charges
Atom
Symbol
Charge
1
C
-0.443870
2
C
-0.090606
3
C
-0.444885
4
H
0.172383
5
H
0.141741
6
H
0.137933
7
C
-0.275635
8
Br
-0.138466
9
H
0.176476
10
H
0.178345
11
H
0.145393
12
H
0.143371
13
H
0.144201
14
H
0.153617
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
22.1403
33.4521
2
C*
35.6883
21.8705
3
C*
22.7265
28.0128
4
H*
2.2123
5.1225
5
H*
0.7951
9.3161
6
H*
0.2277
7.4798
7
C*
46.7816
41.0386
8
Br
2482.3325
770.4786
9
H*
2.4701
8.9672
10
H*
3.0692
9.3904
11
H*
1.6493
6.2544
12
H*
0.8697
9.2432
13
H*
0.4406
7.2855
14
H*
1.1138
9.4954
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Quote
WE TEND TO MEET ANY NEW SITUATION BY REORGANIZING. IT CAN BE A WONDERFUL METHOD FOR CREATING THE ILLUSION OF PROGRESS WHILE PRODUCING CONFUSION, INEFFICIENCY, AND DEMORALIZATION. -- PETRONIUS ARBITER, 210 B.C.