WebMO Job Summary
385236: C6H13O2N L-leucine, 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
6
H
13
NO
2
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-441.683066857 Hartree
ZPE
0.195601 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-441.477210 Hartree
Enthalpy
-441.476266 Hartree
Free Energy
-441.523060 Hartree
C
v
37.446 cal/mol-K
Entropy
98.487 cal/mol-K
Dipole Moment
11.6321 Debye
Server
batch (396421)
CPU time
3101.3 sec
Geometry Sequence Energies
Step
Energy
0
-441.637310699
1
-441.666569248
2
-441.653736076
3
-441.669060320
4
-441.672185912
5
-441.674948667
6
-441.676474687
7
-441.679463208
8
-441.680803141
9
-441.681279609
10
-441.681835186
11
-441.682241400
12
-441.682636617
13
-441.682962466
14
-441.682967404
15
-441.683052856
16
-441.683066082
17
-441.683066849
18
-441.683066679
19
-441.683067035
20
-441.683066857
21
-441.683066857
22
-441.683066857
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.22074
0.07407591288
b
1.16096
0.03872545720
c
0.96988
0.03235171447
Partial Charges
Atom
Symbol
Charge
1
C
-0.091154
2
C
0.586373
3
O
-0.636173
4
O
-0.602059
5
C
-0.295572
6
C
-0.057299
7
C
-0.466400
8
H
0.137202
9
H
0.136291
10
H
0.167988
11
C
-0.467136
12
H
0.142552
13
H
0.158923
14
H
0.141081
15
H
0.133019
16
H
0.158380
17
H
0.156752
18
H
0.192277
19
N
-0.740221
20
H
0.409638
21
H
0.413688
22
H
0.421851
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
49.7153
2.9562
2
A
68.8917
15.5092
3
A
134.9283
1.0144
4
A
161.6408
25.6933
5
A
237.9240
1.5914
6
A
261.8911
4.7990
7
A
293.2934
2.5934
8
A
300.1910
0.5451
9
A
319.2759
1.8038
10
A
348.8068
69.6889
11
A
357.5890
1.4723
12
A
394.2630
15.4460
13
A
508.5658
53.9406
14
A
543.1033
15.4871
15
A
674.0038
8.8743
16
A
749.7745
9.5355
17
A
790.9947
17.4699
18
A
834.1801
64.9451
19
A
927.4264
12.9378
20
A
941.9131
40.6583
21
A
948.2324
25.2938
22
A
964.6503
6.2087
23
A
981.5332
0.2077
24
A
1023.6481
9.6509
25
A
1077.4635
27.8960
26
A
1120.4863
55.4376
27
A
1140.3362
26.3944
28
A
1194.4785
19.0626
29
A
1222.6796
3.1222
30
A
1262.7988
6.1960
31
A
1330.8198
93.6089
32
A
1349.5612
134.0429
33
A
1369.3404
14.0388
34
A
1383.8881
61.2404
35
A
1396.8700
33.2044
36
A
1418.7643
115.1085
37
A
1423.7393
28.3259
38
A
1436.6562
414.5910
39
A
1442.8166
16.4467
40
A
1509.7531
2.0714
41
A
1513.1955
2.1122
42
A
1528.6357
8.2978
43
A
1532.7082
0.9461
44
A
1543.3323
8.9053
45
A
1647.4235
43.9692
46
A
1685.9225
51.6025
47
A
1754.0139
455.0421
48
A
2932.0278
477.0890
49
A
3013.2086
19.6313
50
A
3027.4422
81.7677
51
A
3039.3753
70.6855
52
A
3045.5451
33.0286
53
A
3062.3348
41.9340
54
A
3098.5755
57.4273
55
A
3101.8186
68.8203
56
A
3123.4831
29.0354
57
A
3148.1187
13.8950
58
A
3150.3393
16.4205
59
A
3472.7290
67.8794
60
A
3541.6242
93.1892
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
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