WebMO Job Summary
324303: Propyl acetate, NMR - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) NMR Geom=Connectivity
Stoichiometry
C
5
H
10
O
2
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-346.991006955 Hartree
Dipole Moment
1.8222 Debye
Server
batch (332057)
CPU time
36 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
7.7388268
0.25813947594
b
1.0331402
0.03446184760
c
0.9329500
0.03111986226
Partial Charges
Atom
Symbol
Charge
1
C
-0.514535
2
C
0.591981
3
O
-0.522249
4
C
-0.007960
5
C
-0.276726
6
C
-0.451523
7
H
0.155062
8
H
0.150445
9
H
0.150445
10
H
0.150937
11
H
0.150937
12
H
0.153390
13
H
0.153390
14
O
-0.460186
15
H
0.200141
16
H
0.188225
17
H
0.188225
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
24.6428
42.3202
2
C*
191.6153
87.4655
3
O
58.2379
269.8743
4
C*
74.2298
70.0255
5
C*
24.3173
12.7859
6
C*
11.3934
16.7704
7
H*
1.0703
9.4132
8
H*
0.6900
8.2075
9
H*
0.6900
8.2075
10
H*
1.6449
6.9203
11
H*
1.6449
6.9203
12
H*
4.1125
4.1586
13
H*
4.1125
4.1586
14
O
-213.9834
655.6308
15
H*
2.2526
6.3636
16
H*
2.1071
5.7033
17
H*
2.1071
5.7033
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Quote
UPON JULIA'S CLOTHES WHENAS IN SILKS MY JULIA GOES, THEN, THEN, METHINKS, HOW SWEETLY FLOWS THAT LIQUEFACTION OF HER CLOTHES. NEXT, WHEN I CAST MINE EYES, AND SEE THAT BRAVE VIBRATION, EACH WAY FREE, O, HOW THAT GLITTERING TAKETH ME! -- ROBERT HERRICK, 1648