WebMO Job Summary
124358: 11. p-nitromethyl benzoate arenium cation, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry
C
8
H
8
NO
4
(1+)
Symmetry
C1
Basis
6-311+G(2d,p)
RM062X Energy
-664.82227252 Hartree
ZPE
0.157378 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-664.653165 Hartree
Enthalpy
-664.652221 Hartree
Free Energy
-664.704568 Hartree
C
v
42.239 cal/mol-K
Entropy
110.175 cal/mol-K
Dipole Moment
3.2008 Debye
Server
batch (126797)
CPU time
31768.8 sec
Geometry Sequence Energies
Step
Energy
0
-664.820373883
1
-664.821645779
2
-664.816107431
3
-664.821683695
4
-664.822034489
5
-664.822099394
6
-664.822138764
7
-664.822254084
8
-664.822269276
9
-664.822272306
10
-664.822272520
11
-664.822272520
12
-664.822272520
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.51595
0.08392305853
b
0.37038
0.01235454696
c
0.32869
0.01096391825
Partial Charges
Atom
Symbol
Charge
1
C
-0.244501
2
O
-0.268678
3
C
0.368158
4
C
0.940955
5
C
-0.575470
6
C
0.179673
7
C
-0.483646
8
C
0.188381
9
C
-0.549892
10
H
0.212254
11
H
0.233635
12
H
0.316131
13
N
0.249460
14
O
-0.114018
15
O
-0.114918
16
H
0.234396
17
H
0.221227
18
O
-0.372216
19
H
0.188675
20
H
0.195377
21
H
0.195019
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
31.5729
0.9123
2
A
46.7250
0.4944
3
A
52.5991
6.0876
4
A
132.3981
6.8413
5
A
135.1763
1.0923
6
A
175.7275
0.0767
7
A
223.1877
2.2760
8
A
239.3684
9.9395
9
A
286.1251
1.7625
10
A
329.1447
12.2971
11
A
347.2445
6.5044
12
A
441.8971
0.4828
13
A
467.3929
2.8971
14
A
501.3738
4.7705
15
A
520.0744
4.6169
16
A
604.1029
4.4185
17
A
626.2244
5.3012
18
A
686.2307
41.1212
19
A
709.1361
21.3896
20
A
802.6154
3.1882
21
A
827.8150
37.6083
22
A
843.8236
97.5067
23
A
863.8806
9.7999
24
A
927.0428
47.2087
25
A
970.1225
33.0261
26
A
995.1149
52.6860
27
A
1000.7457
19.1702
28
A
1028.5938
22.1903
29
A
1062.4989
13.9101
30
A
1079.3415
12.1972
31
A
1128.8219
80.3225
32
A
1145.3100
8.3991
33
A
1149.3733
53.8364
34
A
1182.5690
1.5220
35
A
1217.0570
0.4252
36
A
1232.9604
6.9859
37
A
1317.1324
22.9010
38
A
1348.4490
442.4993
39
A
1387.3568
8.8333
40
A
1433.7497
214.7217
41
A
1485.1355
86.1784
42
A
1490.7173
27.2279
43
A
1494.3670
17.9091
44
A
1498.1944
157.7830
45
A
1498.5135
17.6498
46
A
1547.6119
10.7404
47
A
1673.2864
179.3215
48
A
1754.6886
366.1651
49
A
1852.3127
220.7730
50
A
2881.7989
116.9120
51
A
3089.4171
1.8327
52
A
3177.3788
0.7672
53
A
3214.9617
28.1760
54
A
3221.0495
1.6170
55
A
3222.4694
24.3595
56
A
3238.1763
43.6961
57
A
3240.6365
8.9475
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
I think that all right-thinking people in this country are sick and tired of being told that ordinary, decent people are fed up in this country with being sick and tired. I'm certainly not! But I'm sick and tired of being told that I am! -- Monty Python