WebMO Job Summary
124357: 11. m-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
-664.823494927 Hartree
ZPE
0.157132 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-664.654560 Hartree
Enthalpy
-664.653616 Hartree
Free Energy
-664.705768 Hartree
C
v
42.437 cal/mol-K
Entropy
109.762 cal/mol-K
Dipole Moment
6.6242 Debye
Server
batch (126796)
CPU time
32053.8 sec
Geometry Sequence Energies
Step
Energy
0
-664.821576414
1
-664.822836707
2
-664.820063571
3
-664.822874503
4
-664.823153795
5
-664.823372245
6
-664.823305753
7
-664.823483963
8
-664.823493406
9
-664.823494836
10
-664.823494927
11
-664.823494927
12
-664.823494927
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.82061
0.06072901274
b
0.43709
0.01457975304
c
0.35827
0.01195060084
Partial Charges
Atom
Symbol
Charge
1
C
-0.244474
2
O
-0.289341
3
C
0.405799
4
C
0.480160
5
C
0.006889
6
C
-0.493737
7
C
0.190473
8
C
-0.339899
9
C
-0.145292
10
H
0.230120
11
H
0.193511
12
H
0.235322
13
H
0.316127
14
N
0.222105
15
O
-0.095414
16
O
-0.108159
17
H
0.261541
18
O
-0.397444
19
H
0.185359
20
H
0.193567
21
H
0.192787
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
40.5671
0.8700
2
A
43.3916
0.3913
3
A
94.0566
0.9101
4
A
118.5649
3.5874
5
A
124.6991
2.3125
6
A
148.2957
0.2266
7
A
199.0228
6.9155
8
A
243.1930
7.4090
9
A
310.3705
3.7833
10
A
330.9680
17.0025
11
A
357.3157
0.9904
12
A
381.9136
0.7601
13
A
435.5111
1.0906
14
A
483.6267
12.1179
15
A
528.4557
0.3454
16
A
590.0102
4.6426
17
A
637.2359
9.8993
18
A
690.4094
53.9202
19
A
719.1451
35.0302
20
A
778.1746
9.6153
21
A
814.2059
15.7114
22
A
845.9399
34.5422
23
A
889.0702
32.1251
24
A
935.5026
45.0718
25
A
958.6112
59.9540
26
A
1007.1505
21.8212
27
A
1031.3640
40.3182
28
A
1042.6348
8.4831
29
A
1061.3569
9.5955
30
A
1076.7836
8.1066
31
A
1117.1843
14.6317
32
A
1128.8316
45.5510
33
A
1156.9045
107.7648
34
A
1180.7063
1.5262
35
A
1204.0413
17.9707
36
A
1229.5180
10.0736
37
A
1299.1016
40.8812
38
A
1345.3315
410.4322
39
A
1380.9751
35.8307
40
A
1431.1016
130.6124
41
A
1459.7068
175.9324
42
A
1486.8054
68.4231
43
A
1495.5589
18.8844
44
A
1497.1921
61.8121
45
A
1499.7403
25.4161
46
A
1604.0756
8.8494
47
A
1671.2282
117.2682
48
A
1758.7498
341.9806
49
A
1867.1161
258.7107
50
A
2885.0958
101.7387
51
A
3088.3940
5.4174
52
A
3179.5396
1.1330
53
A
3206.6530
0.6379
54
A
3210.7650
0.7423
55
A
3215.5187
35.8115
56
A
3224.7621
29.8089
57
A
3230.7431
34.0430
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THERE'S A SUCKER BORN EVERY MINUTE -- PHINEAS TAYLOR (P.T.) BARNUM