WebMO Job Summary
262465: C7H6O benzadehyde, 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
7
H
6
O
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-345.678048436 Hartree
Dipole Moment
3.5409 Debye
Server
class (263410)
CPU time
382.8 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
5.2726627
0.17587709628
b
1.5653936
0.05221590998
c
1.2070378
0.04026244716
Partial Charges
Atom
Symbol
Charge
1
C
-0.114316
2
C
-0.030606
3
C
-0.149040
4
C
-0.485826
5
C
0.725878
6
C
-0.155971
7
H
0.122927
8
C
0.038656
9
O
-0.402822
10
H
0.080479
11
H
0.093646
12
H
0.091203
13
H
0.092830
14
H
0.092960
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
133.8795
186.9112
2
C*
139.5010
191.7135
3
C*
133.4571
185.5587
4
C*
139.5846
191.9359
5
C*
142.8160
185.3417
6
C*
132.5637
199.6937
7
H*
8.4800
6.1333
8
C*
196.4446
134.6899
9
O
-308.3034
1025.0861
10
H*
10.5102
2.8123
11
H*
7.9321
4.9864
12
H*
7.7800
5.4406
13
H*
7.8591
5.7496
14
H*
7.7623
5.5405
*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
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