WebMO Job Summary
556310: C9H10O4N(+1) meta arenium nitration of ethyl benzoate isomer 1, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry
C
9
H
10
NO
4
(1+)
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-704.303270868 Hartree
ZPE
0.184765 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-704.105224 Hartree
Enthalpy
-704.104280 Hartree
Free Energy
-704.160432 Hartree
C
v
47.809 cal/mol-K
Entropy
118.183 cal/mol-K
Dipole Moment
7.7481 Debye
Server
batch (569373)
CPU time
8425.5 sec
Geometry Sequence Energies
Step
Energy
0
-704.302189087
1
-704.302748176
2
-704.287044870
3
-704.303139004
4
-704.303217949
5
-704.303194412
6
-704.303214438
7
-704.303247726
8
-704.303267259
9
-704.303270096
10
-704.303270868
11
-704.303270868
12
-704.303270868
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.72124
0.05741438632
b
0.31994
0.01067204966
c
0.27420
0.00914632749
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
28.3929
0.7868
2
A
37.1829
1.0092
3
A
68.6722
0.8010
4
A
83.4329
2.1760
5
A
100.5396
0.4361
6
A
116.4270
5.8905
7
A
162.5850
9.6044
8
A
199.4784
8.0502
9
A
266.0588
3.6820
10
A
279.3458
10.2600
11
A
290.9540
2.2687
12
A
351.7252
0.8816
13
A
373.3844
4.7067
14
A
379.0000
16.4025
15
A
443.0222
1.3840
16
A
479.9856
10.5099
17
A
522.5610
2.2112
18
A
583.5980
2.5070
19
A
632.2793
13.8747
20
A
676.7546
83.0718
21
A
701.5196
50.4380
22
A
753.9060
7.9258
23
A
810.2649
46.5834
24
A
820.2131
1.5544
25
A
828.3742
66.1465
26
A
873.4580
42.7355
27
A
902.3523
26.3268
28
A
926.8496
84.2565
29
A
942.5570
41.0868
30
A
1016.4327
11.3560
31
A
1027.5498
35.4184
32
A
1032.3284
100.8933
33
A
1057.8197
3.1744
34
A
1075.9515
36.2620
35
A
1118.9481
40.5550
36
A
1136.1931
25.4895
37
A
1151.2635
9.1093
38
A
1169.2534
244.9485
39
A
1186.2423
7.9811
40
A
1205.5914
22.4264
41
A
1300.5682
540.2956
42
A
1308.8553
2.3070
43
A
1312.4321
217.6034
44
A
1362.9934
18.9659
45
A
1393.6389
300.6507
46
A
1416.3648
19.6190
47
A
1445.4930
8.8639
48
A
1449.5530
109.6307
49
A
1502.8788
184.9883
50
A
1505.9629
9.4536
51
A
1512.2365
1.7887
52
A
1534.1012
10.3389
53
A
1586.0868
11.4673
54
A
1649.4336
166.5567
55
A
1692.6382
456.4955
56
A
1799.5847
408.7758
57
A
2904.7982
125.2323
58
A
3067.1226
16.5689
59
A
3093.5197
17.7516
60
A
3133.0865
0.5253
61
A
3140.6852
26.2170
62
A
3154.2566
51.7495
63
A
3246.2997
1.6149
64
A
3254.9461
12.1293
65
A
3257.0794
34.0325
66
A
3265.2018
12.1316
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
ACHIEVEMENT-- THE MAN WHO ROWS THE BOAT GENERALLY DOESN'T HAVE TIME TO ROCK IT. -- FROM THE BACK OF A SUGAR PACKET