WebMO Job Summary
262266: C7H6O4N(+1) meta arenium nitration of benzoic acid 1 (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
-625.876748803 Hartree
ZPE
0.127227 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-625.739277 Hartree
Enthalpy
-625.738333 Hartree
Free Energy
-625.786835 Hartree
C
v
37.757 cal/mol-K
Entropy
102.081 cal/mol-K
Dipole Moment
8.3589 Debye
Server
class (263211)
CPU time
10991.1 sec
Geometry Sequence Energies
Step
Energy (au)
0
-625.875448273
1
-625.876655456
2
-625.872116556
3
-625.876594281
4
-625.876711578
5
-625.876691748
6
-625.876748153
7
-625.876748683
8
-625.876748778
9
-625.876748803
10
-625.876748803
11
-625.876748803
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.85406
0.06184478463
b
0.59371
0.01980403390
c
0.45701
0.01524421271
Partial Charges
Atom
Symbol
Charge
1
C
-0.220735
2
C
-0.130266
3
C
0.457897
4
C
-0.169835
5
C
-0.273886
6
C
0.241782
7
H
0.199551
8
H
0.167847
9
H
0.196174
10
C
0.669415
11
O
-0.501560
12
O
-0.415028
13
H
0.358160
14
H
0.207362
15
H
0.295811
16
N
0.279911
17
O
-0.170765
18
O
-0.191833
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
38.6400
1.1541
2
A
50.3307
0.4172
3
A
107.1439
4.5069
4
A
139.0867
5.3964
5
A
161.2123
0.7360
6
A
258.8825
7.5711
7
A
317.8363
3.1527
8
A
357.4363
1.3662
9
A
373.0688
7.8856
10
A
426.7138
21.5570
11
A
476.7944
16.0603
12
A
528.8583
14.6959
13
A
583.8306
49.6475
14
A
592.9275
57.8579
15
A
619.1551
67.9143
16
A
655.5047
105.1456
17
A
689.3506
111.0380
18
A
769.5231
27.1669
19
A
780.0539
3.0740
20
A
813.9369
49.0397
21
A
863.1618
72.4037
22
A
925.8032
119.5254
23
A
942.9932
25.1435
24
A
1017.1970
17.7655
25
A
1028.7300
19.2188
26
A
1059.1832
5.9260
27
A
1075.7586
42.6711
28
A
1111.1169
17.8673
29
A
1127.2084
47.7642
30
A
1144.1727
334.2629
31
A
1180.4875
183.7657
32
A
1204.2272
24.7874
33
A
1306.8460
20.1171
34
A
1356.0498
2.7056
35
A
1372.8550
284.1291
36
A
1377.1186
231.0493
37
A
1442.1460
105.0671
38
A
1483.3724
145.2635
39
A
1575.7775
19.9940
40
A
1618.2550
604.2640
41
A
1634.6028
221.7149
42
A
1773.8650
605.9720
43
A
2874.9469
137.4373
44
A
3210.2422
3.9565
45
A
3220.1217
30.3352
46
A
3220.8839
28.8641
47
A
3229.8463
11.0534
48
A
3728.9703
232.4007
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
KNOWLEDGE IS EXPERIMENT'S DAUGHTER. -- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492