WebMO Job Summary
567445: 6. Acetic Anhydride NMR ((CH3CO)2O), NMR - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N M062X/cc-pVTZ NMR Geom=Connectivity
Stoichiometry
C
4
H
6
O
3
Symmetry
C1
Basis
CC-pVTZ
RM062X Energy
-381.723296221 Hartree
Dipole Moment
2.6799 Debye
Server
chem344 (2214299)
CPU time
1200.4 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
5.3718072
0.17918420082
b
1.9052044
0.06355077819
c
1.5259380
0.05089981283
Partial Charges
Atom
Symbol
Charge
1
C
-0.374510
2
C
0.311997
3
O
-0.194848
4
C
0.318669
5
C
-0.328505
6
H
0.133332
7
H
0.139518
8
H
0.130809
9
O
-0.307807
10
O
-0.267101
11
H
0.140773
12
H
0.160779
13
H
0.136893
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
27.3128
40.0111
2
C*
182.7085
111.3185
3
O
-16.0657
190.0608
4
C*
185.8017
103.4709
5
C*
23.8444
47.3572
6
H*
1.8288
7.4602
7
H*
2.1945
6.5936
8
H*
2.194
5.9264
9
O
-183.5486
689.6054
10
O
-229.8784
738.0424
11
H*
2.1283
7.5560
12
H*
2.9505
5.8302
13
H*
1.9907
4.8565
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Quote
IT IS THE GODS' CUSTOM TO BRING LOW ALL THINGS OF SURPASSING GREATNESS. -- HERODOTUS IT IS THE LOFTY PINE THAT BY THE STORM IS OFTENER TOSSED; TOWERS FALL WITH HEAVIER CRASH WHICH HIGHER SOAR. -- HORACE THE BIGGER THEY COME, THE HARDER THEY FALL. -- BOB FITZSIMONS HEAVYWEIGHT CHAMPION, 1897-1899