WebMO Job Summary
388825: C3H9ON 2-methylaminoethanol conformer 3, NMR - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) NMR
Method
B3LYP
Stoichiometry
C
3
H
9
NO
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-249.783594366 Hartree
Dipole Moment
2.8901 Debye
Server
class (390404)
CPU time
146.5 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
12.0589601
0.40224361148
b
2.6435477
0.08817925967
c
2.3896759
0.07971100794
Partial Charges
Atom
Symbol
Charge
1
N
-0.350204
2
C
-0.129454
3
C
-0.053393
4
O
-0.444049
5
H
0.286464
6
C
-0.228999
7
H
0.114054
8
H
0.117241
9
H
0.099987
10
H
0.193418
11
H
0.085559
12
H
0.107836
13
H
0.111395
14
H
0.090147
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
N
215.3195
78.3085
2
C*
58.5561
34.8741
3
C*
66.3732
52.3341
4
O
295.3630
40.5838
5
H*
2.1633
15.3268
6
C*
39.3180
58.9863
7
H*
2.8091
9.0879
8
H*
2.3142
8.2464
9
H*
2.6301
9.3531
10
H*
-0.3488
12.1116
11
H*
3.6398
7.5217
12
H*
3.6248
6.3435
13
H*
2.5300
6.3825
14
H*
2.9577
7.1691
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Simulate proton splitting
NMR Field
MHz
Proton-proton coupling
Hz
Quote
KEEP CLOSE TO NATURES HEART, YOURSELF; AND BREAK CLEAR AWAY, ONCE IN A WHILE, AND CLIMB A MOUNTAIN OR SPEND A WEEK IN THE WOODS. WASH YOUR SPIRIT CLEAN... -- JOHN MUIR