WebMO Job Summary
341943: Propyl benzoate, NMR - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) NMR Geom=Connectivity
Stoichiometry
C
10
H
12
O
2
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-538.727482484 Hartree
Dipole Moment
2.0401 Debye
Server
batch (349985)
CPU time
129.9 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.6089112
0.08702391039
b
0.3693891
0.01232149409
c
0.3255717
0.01085990295
Partial Charges
Atom
Symbol
Charge
1
C
-0.007500
2
C
-0.277911
3
C
-0.451637
4
H
0.155230
5
H
0.150865
6
H
0.150865
7
H
0.151197
8
H
0.151197
9
O
-0.543856
10
C
0.582217
11
C
0.059813
12
C
-0.155092
13
C
-0.137512
14
C
-0.120572
15
C
-0.138178
16
C
-0.161965
17
H
0.165451
18
H
0.141953
19
H
0.142415
20
H
0.144667
21
H
0.170554
22
O
-0.482187
23
H
0.154993
24
H
0.154993
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
74.1985
70.2908
2
C*
24.3911
13.2126
3
C*
11.4220
16.9624
4
H*
1.1257
9.5477
5
H*
0.7587
8.2360
6
H*
0.7587
8.2360
7
H*
1.7719
6.7425
8
H*
1.7719
6.7425
9
O
72.1763
252.3127
10
C*
186.1030
79.0250
11
C*
131.5324
140.8909
12
C*
130.1402
176.2571
13
C*
128.0812
169.4921
14
C*
131.9245
178.2517
15
C*
127.8823
169.7217
16
C*
129.6826
175.9004
17
H*
8.1728
8.0271
18
H*
7.5794
5.2459
19
H*
7.7027
4.8274
20
H*
7.6781
4.9264
21
H*
8.3779
6.8344
22
O
-164.2663
652.7192
23
H*
4.2932
4.5990
24
H*
4.2932
4.5990
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Quote
THE WISE MAN HAS THE POWER TO REASON AWAY WHAT A FOOL BELIEVES. - DOOBIE BROTHERS