WebMO Job Summary

485055: C15H10O 9-anthraldehyde C1, NMR - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) NMR Geom=Connectivity
Stoichiometry C15H10O
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -652.845693159 Hartree
Dipole Moment 3.5574 Debye
Server batch (498086)
CPU time 640.7 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.9706570 0.03237763240
b 0.4417618 0.01473558751
c 0.3037572 0.01013224956

Absolute NMR Shifts

Atom Symbol Isotropic Anisotropy
1 C* 124.2381 197.2663
2 C* 122.9703 141.4845
3 C* 119.8020 163.2128
4 C* 124.9353 169.0400
5 C* 122.5145 175.6563
6 C* 126.2459 191.0734
7 C* 116.7390 155.2202
8 C* 130.0898 198.4208
9 C* 124.1956 195.1317
10 C* 132.0783 134.8227
11 H* 8.3513 9.6157
12 C* 124.9108 144.1913
13 C* 118.6665 161.0011
14 C* 122.4001 164.8241
15 C* 115.7397 161.4271
16 H* 8.7785 8.3738
17 H* 7.6330 5.4849
18 H* 7.4633 5.2557
19 H* 7.9137 7.6292
20 C* 180.5997 136.0586
21 O -281.7799 998.1986
22 H* 11.5963 6.5561
23 H* 10.2098 10.5757
24 H* 7.7702 5.8319
25 H* 7.5029 5.5214
26 H* 7.8103 7.6229
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1H NMR Spectrum
13C NMR Spectrum
Peak Width (ppm)

Quote

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