WebMO Job Summary
124432: 11. o,m-2,5-dinitromethyl benzoate, NMR - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N M062X/6-311+G(2d,p) NMR Geom=Connectivity
Stoichiometry
C
8
H
6
N
2
O
6
Symmetry
C1
Basis
6-311+G(2d,p)
RM062X Energy
-869.052623015 Hartree
Dipole Moment
2.1526 Debye
Server
batch (126872)
CPU time
5045.6 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.9103296
0.03036532694
b
0.3621666
0.01208057742
c
0.2737787
0.00913227444
Partial Charges
Atom
Symbol
Charge
1
C
-0.260909
2
O
-0.203630
3
C
0.392694
4
C
1.197456
5
C
-0.435252
6
C
0.186232
7
C
-0.236361
8
C
-0.273052
9
C
-0.687508
10
N
0.054898
11
O
-0.116051
12
O
-0.104301
13
H
0.174536
14
H
0.186407
15
N
-0.006611
16
O
-0.121752
17
O
-0.108287
18
H
0.207684
19
O
-0.378000
20
H
0.167835
21
H
0.179553
22
H
0.184420
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
56.0808
73.4752
2
O
127.2603
167.9660
3
C*
180.8502
103.0221
4
C*
153.1042
189.7687
5
C*
146.5751
203.6509
6
C*
169.9777
131.2618
7
C*
144.4714
215.4526
8
C*
145.0481
199.5692
9
C*
175.2275
136.8047
10
N
-184.8376
358.0426
11
O
-416.7784
847.9369
12
O
-403.5956
844.5165
13
H*
8.8600
6.3370
14
H*
9.4283
6.0884
15
N
-174.2679
346.9536
16
O
-369.1134
842.3862
17
O
-374.3819
851.9392
18
H*
9.6251
8.3531
19
O
-165.5305
704.1064
20
H*
3.5873
7.6615
21
H*
4.1336
8.1520
22
H*
3.8124
7.8978
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Quote
HIGGLEDY-PIGGLEDY NIC'LAUS COPERNICUS LOOKED AT THE UNIVERSE, SPOKE TO THE THRONG; GIVE UP YOUR PTOLOMY, RISE UP AND FOLLOW ME, HELIOCENTRICALLY PTOLEMY'S WRONG. -- NANCY L. STARK