WebMO Job Summary
384840: C8H9O3N2(+1) para nitration arenium acetanilide, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ
Method
B3LYP
Stoichiometry
C
8
H
9
N
2
O
3
(1+)
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-645.273348893 Hartree
ZPE
0.167707 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-645.093473 Hartree
Enthalpy
-645.092529 Hartree
Free Energy
-645.146500 Hartree
C
v
44.113 cal/mol-K
Entropy
113.592 cal/mol-K
Dipole Moment
7.3526 Debye
Server
class (386415)
CPU time
23833.1 sec
Geometry Sequence Energies
Step
Energy (au)
0
-645.183437754
1
-645.226624507
2
-645.256097515
3
-645.264672178
4
-645.258175574
5
-645.271750419
6
-645.272790907
7
-645.273008025
8
-645.272744665
9
-645.273275509
10
-645.273327892
11
-645.273326413
12
-645.273343048
13
-645.273347048
14
-645.273347729
15
-645.273348067
16
-645.273348520
17
-645.273348699
18
-645.273348818
19
-645.273348893
20
-645.273348893
21
-645.273348893
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.40516
0.08022750192
b
0.36209
0.01207802232
c
0.32513
0.01084516943
Partial Charges
Atom
Symbol
Charge
1
C
-0.677660
2
C
0.712626
3
N
-0.316098
4
C
0.737719
5
C
-0.649301
6
C
-0.076967
7
C
0.248379
8
C
-0.316736
9
C
0.061737
10
H
0.190836
11
H
0.183235
12
N
0.195177
13
O
-0.136738
14
O
-0.147415
15
H
0.208415
16
H
0.178082
17
H
0.130062
18
H
0.275000
19
O
-0.343865
20
H
0.192072
21
H
0.175134
22
H
0.176305
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
18.5672
1.2448
2
A
39.3258
1.1151
3
A
49.9517
6.9311
4
A
104.4772
0.1807
5
A
113.0636
1.0950
6
A
142.6163
3.1360
7
A
223.2937
0.8128
8
A
227.3142
3.5419
9
A
288.9067
0.8408
10
A
341.0051
1.6416
11
A
376.8510
0.6076
12
A
396.0343
0.9977
13
A
481.0007
2.3178
14
A
506.7591
4.6224
15
A
567.8660
30.6873
16
A
581.0219
4.0281
17
A
599.8963
8.1845
18
A
642.3435
35.3756
19
A
666.1677
77.2693
20
A
711.7021
28.7385
21
A
795.4268
87.8431
22
A
806.5845
31.1656
23
A
810.4403
12.2620
24
A
846.4938
79.2206
25
A
874.0991
11.9873
26
A
899.5144
48.7413
27
A
913.8476
149.8815
28
A
982.3664
36.7961
29
A
990.7926
91.3893
30
A
1006.4947
7.7492
31
A
1042.2902
8.0942
32
A
1060.3819
6.2582
33
A
1095.1079
10.8234
34
A
1148.9661
377.4423
35
A
1170.8191
111.5713
36
A
1176.4744
26.5141
37
A
1228.3630
13.5084
38
A
1303.2103
4.1908
39
A
1346.4658
37.3994
40
A
1359.0866
311.1636
41
A
1396.2610
19.7245
42
A
1404.4659
41.5364
43
A
1447.9983
23.9382
44
A
1461.1238
22.5911
45
A
1473.9093
14.6284
46
A
1513.8193
293.2678
47
A
1549.6760
441.1378
48
A
1602.3181
78.6635
49
A
1656.2305
324.2059
50
A
1680.7006
192.2678
51
A
1854.1614
163.2651
52
A
2968.0785
34.2402
53
A
3033.1836
13.5185
54
A
3089.3449
0.0044
55
A
3161.9015
1.0190
56
A
3175.3456
0.0848
57
A
3203.8881
14.3575
58
A
3210.7014
15.1851
59
A
3250.9485
27.8011
60
A
3545.2546
86.6846
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE RARE EARTHS PERPLEX US IN OUR RESEARCHES, BAFFLE US IN OUR SPECULATIONS, AND HAUNT US IN OUR VERY DREAMS. THEY STRETCH LIKE AN UNKNOWN BEFORE US, MOCKING, MYSTIFYING, AND MURMURING STRANGE REVELATIONS AND POSSIBILITIES. -- SIR WILLIAM CROOKE, 1832-1919