WebMO Job Summary
262265: C7H6O4N(+1) ortho arenium nitration of benzoic acid 2 (H2O), Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water)
Method
B3LYP
Stoichiometry
C
7
H
6
NO
4
(1+)
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-625.862446562 Hartree
ZPE
0.127534 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-625.724662 Hartree
Enthalpy
-625.723718 Hartree
Free Energy
-625.771846 Hartree
C
v
37.608 cal/mol-K
Entropy
101.295 cal/mol-K
Dipole Moment
10.4606 Debye
Server
class (263210)
CPU time
24390.8 sec
Geometry Sequence Energies
Step
Energy (au)
0
-625.841167306
1
-625.848104919
2
-625.840083651
3
-625.854629163
4
-625.856378873
5
-625.857505022
6
-625.858038340
7
-625.859078470
8
-625.859450303
9
-625.860374098
10
-625.860990942
11
-625.861633755
12
-625.861725742
13
-625.862210522
14
-625.862307562
15
-625.862392746
16
-625.862432935
17
-625.862448735
18
-625.862445394
19
-625.862444713
20
-625.862449445
21
-625.862446292
22
-625.862446041
23
-625.862449905
24
-625.862446562
25
-625.862446562
26
-625.862446562
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.14215
0.03809802313
b
1.00869
0.03364627672
c
0.60997
0.02034640911
Partial Charges
Atom
Symbol
Charge
1
C
-0.588512
2
C
0.739725
3
C
-0.302111
4
C
0.192072
5
C
-0.146866
6
C
0.209470
7
H
0.200721
8
H
0.169038
9
H
0.190800
10
H
0.175890
11
C
0.268601
12
O
-0.389176
13
O
-0.299025
14
H
0.324451
15
H
0.285409
16
N
0.345122
17
O
-0.131876
18
O
-0.243734
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
43.3193
19.7656
2
A
67.8653
0.5811
3
A
88.9573
7.4258
4
A
146.3295
9.5960
5
A
201.9364
21.4349
6
A
235.8832
7.0406
7
A
280.2017
14.9876
8
A
316.1937
33.3339
9
A
357.2243
16.2224
10
A
402.5486
2.2845
11
A
475.0958
5.1398
12
A
523.7483
26.3963
13
A
593.0747
203.4143
14
A
610.4895
13.0352
15
A
660.1875
38.7957
16
A
682.6147
41.3673
17
A
731.3174
32.0661
18
A
750.3668
10.2966
19
A
788.0800
6.3202
20
A
833.3813
171.7154
21
A
860.8409
16.0245
22
A
933.7054
19.1407
23
A
942.4867
38.1616
24
A
1021.9830
10.6846
25
A
1036.8775
4.9592
26
A
1057.7442
37.7491
27
A
1067.1626
7.2446
28
A
1111.5956
1.9718
29
A
1167.1507
111.2661
30
A
1183.8392
6.8395
31
A
1202.0399
75.9736
32
A
1236.7889
85.0732
33
A
1300.2774
189.5572
34
A
1346.8822
770.6464
35
A
1363.4863
329.6144
36
A
1389.2853
24.4529
37
A
1439.0358
62.0732
38
A
1507.5746
230.7825
39
A
1560.3696
12.3000
40
A
1609.9923
765.0394
41
A
1633.7839
99.3409
42
A
1786.1288
418.3317
43
A
2954.0244
100.3518
44
A
3200.7454
0.7748
45
A
3210.7676
12.4491
46
A
3213.1909
10.8670
47
A
3226.1747
7.2415
48
A
3628.3705
368.2123
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
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