WebMO Job Summary
262030: C7H7O3N 4-nitrobenzyl alcohol C1, 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
7
H
7
NO
3
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-551.45414228 Hartree
Dipole Moment
6.5981 Debye
Server
class (262975)
CPU time
1005.3 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.4704826
0.11576283884
b
0.5704812
0.01902920453
c
0.4914925
0.01639442511
Partial Charges
Atom
Symbol
Charge
1
C
-0.032162
2
C
0.428652
3
C
-0.501097
4
C
-0.117826
5
C
0.718106
6
C
-0.249200
7
C
-0.492943
8
H
0.120695
9
H
0.139595
10
N
-0.071125
11
O
-0.148595
12
O
-0.145950
13
H
0.138715
14
H
0.091400
15
O
-0.407374
16
H
0.263799
17
H
0.130979
18
H
0.134332
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
67.9772
60.3551
2
C*
154.4145
197.0929
3
C*
128.6816
170.3671
4
C*
128.7716
182.6873
5
C*
153.8128
110.5489
6
C*
130.4376
185.5876
7
C*
129.5607
192.0947
8
H*
8.1485
9.7174
9
H*
8.7980
6.1247
10
N
-144.1566
281.5268
11
O
-303.5811
716.1009
12
O
-304.2494
718.8485
13
H*
8.6751
5.8380
14
H*
7.2830
7.3107
15
O
299.4359
105.4544
16
H*
0.5920
18.9103
17
H*
5.2359
7.1340
18
H*
5.2525
6.7645
*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
QUHEN THE CAUSS IS TAKEN AWAY THE EFFECT WANISHETH. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828.