WebMO Job Summary
385363: C19H22O3 diphenylhydroxyacetal, 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
19
H
22
O
3
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-963.21203776 Hartree
Dipole Moment
2.2020 Debye
Server
class (386946)
CPU time
11046 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.3541224
0.01181225179
b
0.2049216
0.00683544881
c
0.1537489
0.00512851127
Partial Charges
Atom
Symbol
Charge
1
C
1.063616
2
O
-0.378815
3
H
0.217158
4
C
0.558371
5
C
-0.186876
6
C
-0.347654
7
C
-0.100367
8
C
-0.397837
9
C
-0.337422
10
H
0.112472
11
H
0.084318
12
H
0.083410
13
H
0.081742
14
H
0.100648
15
C
0.649362
16
C
0.283283
17
C
-0.232386
18
C
-0.069459
19
C
-0.294417
20
C
-0.851406
21
H
0.094390
22
H
0.080957
23
H
0.081011
24
H
0.081758
25
H
0.117447
26
C
-0.419824
27
C
-0.477301
28
C
-0.212443
29
C
-0.271009
30
H
0.117417
31
H
0.135828
32
H
0.138967
33
O
-0.329518
34
C
0.066001
35
C
0.043995
36
O
-0.286374
37
H
0.110899
38
H
0.109186
39
H
0.103598
40
H
0.107339
41
H
0.143243
42
H
0.150292
43
H
0.141684
44
H
0.134715
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
84.1924
32.7190
2
O
230.2513
63.2497
3
H*
0.4621
13.1308
4
C*
158.3024
197.2210
5
C*
128.3648
176.8271
6
C*
132.1789
180.6877
7
C*
131.8501
182.5100
8
C*
133.7200
183.5345
9
C*
135.6422
189.9488
10
H*
7.8326
12.1921
11
H*
7.5008
5.9068
12
H*
7.4559
4.3017
13
H*
7.5800
6.1098
14
H*
7.9185
11.1898
15
C*
153.1152
192.5070
16
C*
130.1950
191.6935
17
C*
132.6192
182.4415
18
C*
130.5776
180.9403
19
C*
132.5301
182.5869
20
C*
132.2329
181.6926
21
H*
6.9773
11.0993
22
H*
7.3456
6.0990
23
H*
7.3605
4.0144
24
H*
7.6042
5.2770
25
H*
8.3255
11.0693
26
C*
39.5791
29.1890
27
C*
36.6326
38.8650
28
C*
119.1941
44.5227
29
C*
26.2195
43.5330
30
H*
1.3048
8.6827
31
H*
0.9018
8.0560
32
H*
1.1632
7.8247
33
O
227.7292
139.2002
34
C*
70.6512
71.7070
35
C*
69.2226
74.7648
36
O
220.8394
117.4045
37
H*
4.0790
8.6306
38
H*
4.1002
10.4497
39
H*
3.9398
8.9299
40
H*
4.0657
9.3077
41
H*
1.1342
8.4807
42
H*
2.1792
5.7451
43
H*
1.9797
6.5588
44
H*
2.8557
4.7059
*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
TWO ROADS DIVERGED IN A WOOD, AND I-- I TOOK THE ONE LESS TRAVELED BY, AND THAT HAS MADE ALL THE DIFFERENCE. -- ROBERT FROST