WebMO Job Summary
672885: C7H6O2 UW-Bootcamp benzoic acid, 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
7
H
6
O
2
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-420.958915125 Hartree
Dipole Moment
2.1343 Debye
Server
batch (686222)
CPU time
859.3 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.8943754
0.12990238067
b
1.2274725
0.04094407538
c
0.9333035
0.03113165375
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
133.2829
185.4554
2
C*
138.6663
193.4845
3
C*
132.7087
184.7161
4
C*
136.0696
189.8174
5
C*
134.2436
164.6498
6
C*
137.7181
197.6883
7
H*
8.6546
7.6127
8
C*
172.2714
85.2951
9
O
126.5986
186.9170
10
H*
5.7669
9.8610
11
O
-69.6604
525.3050
12
H*
8.4498
8.1387
13
H*
7.6821
5.4370
14
H*
7.8324
5.4785
15
H*
7.7093
5.4462
*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
YOU CAN WIPE THE SLATE CLEAN, BUT YOU'LL STILL HAVE TO EAT A LITTLE CHALK DUST.