WebMO Job Summary
198786: C6H5O2NCl(+1) meta arenium nitration chlorobenzene, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Method
B3LYP
Stoichiometry
C
6
H
5
ClNO
2
(1+)
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-896.766299119 Hartree
ZPE
0.102549 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-896.655084 Hartree
Enthalpy
-896.654140 Hartree
Free Energy
-896.698930 Hartree
C
v
31.555 cal/mol-K
Entropy
94.269 cal/mol-K
Dipole Moment
5.1433 Debye
Server
class (199792)
CPU time
9008.6 sec
Geometry Sequence Energies
Step
Energy (au)
0
-896.704165815
1
-896.741084377
2
-896.747620723
3
-896.757717916
4
-896.736551376
5
-896.763187802
6
-896.764374095
7
-896.764460688
8
-896.765522297
9
-896.765884958
10
-896.766122871
11
-896.766214517
12
-896.766254753
13
-896.766269174
14
-896.766289864
15
-896.766297731
16
-896.766299119
17
-896.766299119
18
-896.766299119
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.20451
0.07353453835
b
0.71701
0.02391687919
c
0.55278
0.01843875605
Partial Charges
Atom
Symbol
Charge
1
C
0.105974
2
C
-0.038657
3
C
-0.204573
4
C
-0.413551
5
C
0.984353
6
C
-0.590124
7
H
0.215597
8
Cl
0.125043
9
H
0.199680
10
H
0.166252
11
H
0.199306
12
N
0.237567
13
O
-0.114903
14
O
-0.119022
15
H
0.247058
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
38.6888
0.6463
2
A
92.9443
6.6816
3
A
140.1116
5.4268
4
A
195.6473
1.6385
5
A
291.5852
10.3337
6
A
326.8295
6.7773
7
A
368.9951
3.0044
8
A
400.0721
1.4296
9
A
466.4682
8.2486
10
A
495.9111
2.3682
11
A
584.0795
6.4771
12
A
633.5425
5.4718
13
A
683.6317
67.5018
14
A
733.1318
32.8087
15
A
811.4718
52.0872
16
A
817.8555
217.5715
17
A
909.7410
36.7669
18
A
919.0942
47.0583
19
A
1005.1569
9.3124
20
A
1016.3311
14.5706
21
A
1046.3639
1.7391
22
A
1068.7265
9.7972
23
A
1082.5801
116.2223
24
A
1091.2832
71.8969
25
A
1132.6050
18.4807
26
A
1207.1219
1.9977
27
A
1310.1229
4.0675
28
A
1345.1649
15.2948
29
A
1359.5772
229.3557
30
A
1427.7342
79.0818
31
A
1473.0932
108.2522
32
A
1553.7586
79.9683
33
A
1606.7815
36.4206
34
A
1687.2288
283.4658
35
A
2893.2455
66.4682
36
A
3184.5037
7.2701
37
A
3199.3796
15.4776
38
A
3203.8270
33.7233
39
A
3209.6062
17.2825
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE MORE PROGRESS PHYSICAL SCIENCES MAKE, THE MORE THEY TEND TO ENTER THE DOMAIN OF MATHEMATICS, WHICH IS A KIND OF CENTRE TO WHICH THEY ALL CONVERGE. WE MAY EVEN JUDGE THE DEGREE OF PERFECTION TO WHICH A SCIENCE HAS ARRIVED BY THE FACILITY WITH WHICH IT MAY BE SUBMITTED TO CALCULATION. -- ADOLPHE QUETELET, 1796-1874