WebMO Job Summary
324293: 1-Bromobutane, NMR - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) NMR Geom=Connectivity
Stoichiometry
C
4
H
9
Br
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-2729.55862789 Hartree
Dipole Moment
2.1168 Debye
Server
batch (332047)
CPU time
22.6 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
15.3752330
0.51286256841
b
0.9426727
0.03144417662
c
0.9086113
0.03030801062
Partial Charges
Atom
Symbol
Charge
1
C
-0.439117
2
C
-0.264069
3
C
-0.251124
4
C
-0.286834
5
Br
-0.141387
6
H
0.180184
7
H
0.180184
8
H
0.153498
9
H
0.153498
10
H
0.137261
11
H
0.137261
12
H
0.146154
13
H
0.147245
14
H
0.147245
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
16.3600
23.4301
2
C*
25.6529
18.4585
3
C*
42.1896
49.1373
4
C*
38.5119
42.9485
5
Br
2461.0872
846.1169
6
H*
2.8315
9.1151
7
H*
2.8315
9.1151
8
H*
1.6851
4.4841
9
H*
1.6851
4.4841
10
H*
1.1182
6.2590
11
H*
1.1182
6.2590
12
H*
1.0434
10.0582
13
H*
0.8225
7.6517
14
H*
0.8225
7.6517
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Quote
I WANT TO KNOW HOW GOD CREATED THE WORLD. I AM NOT INTERESTED IN THIS OR THAT PHENOMENON, IN THE SPECTRUM OF THIS OR THAT ELEMENT. I WANT TO KNOW HIS THOUGHTS, THE REST ARE DETAILS. -- ALBERT EINSTEIN