WebMO Job Summary
556324: C9H10O4N(+1) ortho arenium nitration of ethyl benzoate isomer 2, Optimize + Vib Freq - Gaussian
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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
-704.299355621 Hartree
ZPE
0.184769 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-704.101185 Hartree
Enthalpy
-704.100241 Hartree
Free Energy
-704.156510 Hartree
C
v
47.929 cal/mol-K
Entropy
118.429 cal/mol-K
Dipole Moment
11.0080 Debye
Server
batch (569387)
CPU time
10753 sec
Geometry Sequence Energies
Step
Energy
0
-704.296664532
1
-704.295144896
2
-704.297481830
3
-704.298237834
4
-704.298540026
5
-704.299052851
6
-704.299207426
7
-704.299311430
8
-704.299343411
9
-704.299351776
10
-704.299355081
11
-704.299355839
12
-704.299355849
13
-704.299355713
14
-704.299355621
15
-704.299355621
16
-704.299355621
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.09606
0.03656062622
b
0.48334
0.01612248698
c
0.36497
0.01217408878
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
26.0513
1.5029
2
A
50.3787
0.6792
3
A
66.5140
1.8511
4
A
76.2820
4.9222
5
A
96.1363
3.3823
6
A
111.2949
2.0819
7
A
165.2522
4.4063
8
A
181.7270
3.7900
9
A
250.3762
13.8246
10
A
265.5586
3.8721
11
A
291.1577
3.3253
12
A
330.5360
2.0198
13
A
364.2817
26.4650
14
A
390.1381
13.1144
15
A
419.1884
1.6610
16
A
452.5647
1.1933
17
A
528.5199
2.6488
18
A
597.3392
4.2749
19
A
649.0340
17.3844
20
A
679.3594
0.3598
21
A
687.6325
75.9895
22
A
769.7260
17.4028
23
A
819.6068
12.6187
24
A
820.7171
156.0249
25
A
853.4397
42.5849
26
A
857.6941
16.5635
27
A
871.6161
52.0499
28
A
934.4385
20.3957
29
A
955.1746
58.9527
30
A
1009.9737
51.0121
31
A
1025.1934
67.4217
32
A
1040.2379
5.2948
33
A
1063.0203
83.5778
34
A
1068.4641
4.0131
35
A
1115.4196
75.6144
36
A
1143.5206
36.8881
37
A
1156.3495
56.3208
38
A
1177.7820
25.0204
39
A
1184.6037
10.1213
40
A
1204.9460
51.8636
41
A
1293.2878
451.9547
42
A
1308.0770
9.1737
43
A
1314.7442
505.9466
44
A
1378.5129
291.5736
45
A
1410.2622
17.3733
46
A
1417.2937
42.7034
47
A
1445.2594
23.7842
48
A
1448.6781
77.0398
49
A
1505.4213
9.6985
50
A
1511.5589
1.0139
51
A
1522.5926
195.5836
52
A
1533.0458
15.7147
53
A
1572.2837
18.7090
54
A
1645.2638
259.9792
55
A
1689.8409
473.2909
56
A
1779.7327
304.9590
57
A
2985.3773
92.1660
58
A
3067.7913
15.4990
59
A
3093.0468
13.3781
60
A
3134.0785
0.3916
61
A
3141.3335
23.3670
62
A
3154.8844
48.2374
63
A
3237.1208
0.1166
64
A
3245.5369
11.1668
65
A
3258.0069
9.0737
66
A
3260.1278
2.2520
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IF YOU WANT TO LEARN FROM THE THEORETICAL PHYSICISTS ABOUT THE METHODS WHICH THEY USE, I ADVISE YOU TO FOLLOW THIS PRINCIPLE VERY STRICTLY: DON'T LISTEN TO THEIR WORDS; PAY ATTENTION, INSTEAD, TO THEIR ACTIONS. -- A.EINSTEIN, 1934