WebMO Job Summary

124599: 1. Biphenyl, NMR - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity
Stoichiometry C12H10
Symmetry D2
Basis 6-311+G(2d,p)
RB3LYP Energy -463.435333303 Hartree
Dipole Moment 0.0000 Debye
Server batch (127038)
CPU time 1139.9 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.8793830 0.09604587851
b 0.5472442 0.01825410164
c 0.4783333 0.01595548144

Partial Charges

Atom Symbol Charge
1 C -0.146326  
2 C -0.170150  
3 C -0.146326  
4 C -0.479503  
5 C 0.991932  
6 C -0.479503  
7 H 0.090226  
8 C 0.991932  
9 C -0.479503  
10 C -0.146326  
11 C -0.170150  
12 C -0.146326  
13 C -0.479503  
14 H 0.090226  
15 H 0.082826  
16 H 0.083771  
17 H 0.082826  
18 H 0.090226  
19 H 0.090226  
20 H 0.082826  
21 H 0.083771  
22 H 0.082826  

Absolute NMR Shifts

Atom Symbol Isotropic Anisotropy
1 C* 133.5120 183.0129
2 C* 131.6692 183.1155
3 C* 133.5120 183.0129
4 C* 133.1513 171.1250
5 C* 150.2856 195.9190
6 C* 133.1513 171.1250
7 H* 7.8001 8.7574
8 C* 150.2856 195.9190
9 C* 133.1513 171.1250
10 C* 133.5120 183.0129
11 C* 131.6692 183.1155
12 C* 133.5120 183.0129
13 C* 133.1513 171.1250
14 H* 7.8001 8.7574
15 H* 7.6935 5.4231
16 H* 7.5373 4.9913
17 H* 7.6935 5.4231
18 H* 7.8001 8.7574
19 H* 7.8001 8.7574
20 H* 7.6935 5.4231
21 H* 7.5373 4.9913
22 H* 7.6935 5.4231
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1H NMR Spectrum
13C NMR Spectrum
Peak Width (ppm)

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