WebMO Job Summary
402537: C10H12O, NMR - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity
Stoichiometry
C
10
H
12
O
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-463.66453177 Hartree
Dipole Moment
3.8008 Debye
Server
batch (413706)
CPU time
1319.4 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.2252430
0.10758252631
b
0.5541751
0.01848529158
c
0.4770832
0.01591378259
Partial Charges
Atom
Symbol
Charge
1
C
-0.496089
2
C
-0.473082
3
H
0.123590
4
H
0.126250
5
H
0.126250
6
C
0.951734
7
C
-0.832201
8
C
-0.086261
9
C
0.768260
10
C
-0.904818
11
C
0.105013
12
H
0.082627
13
H
0.093396
14
C
0.495170
15
C
-0.521423
16
H
0.149598
17
H
0.138459
18
H
0.138459
19
O
-0.465372
20
H
0.124113
21
H
0.093814
22
H
0.131257
23
H
0.131257
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
31.4888
28.3552
2
C*
12.0290
13.4920
3
H*
1.2189
9.7409
4
H*
1.3752
8.0434
5
H*
1.3752
8.0434
6
C*
155.4856
208.6078
7
C*
129.5242
181.2608
8
C*
134.7564
198.8973
9
C*
139.7492
172.6038
10
C*
134.4098
179.1930
11
C*
133.6580
164.4795
12
H*
7.4309
8.2241
13
H*
8.0340
8.3429
14
C*
201.6082
166.5505
15
C*
27.9295
44.4751
16
H*
2.1037
6.1240
17
H*
2.7369
4.4621
18
H*
2.7369
4.4621
19
O
-290.4582
959.0872
20
H*
8.5805
7.4350
21
H*
7.5822
10.2493
22
H*
3.0724
7.1805
23
H*
3.0724
7.1805
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Quote
PICNIC: A SNACK IN THE GRASS.