WebMO Job Summary
262263: C7H6O4N(+1) ortho arenium nitration of benzoic acid 3 (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
-625.872041905 Hartree
ZPE
0.127318 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-625.734375 Hartree
Enthalpy
-625.733431 Hartree
Free Energy
-625.781965 Hartree
C
v
37.848 cal/mol-K
Entropy
102.148 cal/mol-K
Dipole Moment
10.9298 Debye
Server
class (263208)
CPU time
14620.1 sec
Geometry Sequence Energies
Step
Energy (au)
0
-625.868918164
1
-625.863355243
2
-625.869881259
3
-625.870669655
4
-625.871569729
5
-625.871858110
6
-625.871960915
7
-625.872012196
8
-625.872024569
9
-625.872033538
10
-625.872039514
11
-625.872040982
12
-625.872041905
13
-625.872041905
14
-625.872041905
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.15701
0.03859369938
b
1.04087
0.03471968598
c
0.61530
0.02052419878
Partial Charges
Atom
Symbol
Charge
1
C
-0.568115
2
C
0.922434
3
C
-0.501487
4
C
0.105628
5
C
-0.171430
6
C
0.185688
7
H
0.201299
8
H
0.169890
9
H
0.191236
10
H
0.178487
11
C
0.506758
12
O
-0.454009
13
O
-0.375192
14
H
0.350201
15
H
0.291184
16
N
0.332749
17
O
-0.149889
18
O
-0.215433
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
32.5013
2.2132
2
A
76.3889
0.4236
3
A
87.8276
4.5693
4
A
139.0735
2.0667
5
A
150.5924
0.6248
6
A
231.8483
6.9670
7
A
303.0185
5.0171
8
A
353.5290
12.2688
9
A
364.4566
26.0215
10
A
404.6923
10.5782
11
A
449.7729
2.9987
12
A
534.9112
7.2229
13
A
562.4849
93.3332
14
A
607.3178
31.3441
15
A
636.7191
76.4481
16
A
664.7838
4.2620
17
A
696.2806
98.2659
18
A
762.5184
65.3910
19
A
781.6924
21.9924
20
A
830.2843
175.0599
21
A
855.1384
12.0055
22
A
939.8668
20.9229
23
A
952.0072
78.5498
24
A
1011.3596
34.4060
25
A
1035.2240
7.1234
26
A
1058.9497
57.7040
27
A
1065.3857
3.7962
28
A
1098.3348
52.3423
29
A
1152.7210
87.5231
30
A
1171.3803
88.4002
31
A
1181.7906
417.7524
32
A
1204.7320
4.5891
33
A
1295.6372
13.4460
34
A
1358.4834
293.1321
35
A
1378.9203
304.0187
36
A
1402.8730
99.2589
37
A
1446.6881
65.6890
38
A
1511.3086
115.3345
39
A
1560.5977
23.5052
40
A
1611.5775
750.8260
41
A
1633.3857
149.0683
42
A
1759.2292
482.3648
43
A
2952.2967
110.3464
44
A
3199.1150
0.5362
45
A
3209.0604
16.7397
46
A
3224.3045
11.5183
47
A
3226.5362
4.9472
48
A
3718.4343
250.4645
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
I WISH TO HAVE NO CONNECTION WITH ANY SHIP THAT DOES NOT SAIL FAST, FOR I INTEND TO GO IN HARM'S WAY. -- JOHN PAUL JONES, USN 1747-1792