WebMO Job Summary
402076: C9H13N, 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
Stoichiometry
C
9
H
13
N
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-405.678987546 Hartree
ZPE
0.199082 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-405.469076 Hartree
Enthalpy
-405.468132 Hartree
Free Energy
-405.516156 Hartree
C
v
40.951 cal/mol-K
Entropy
101.074 cal/mol-K
Dipole Moment
1.3881 Debye
Server
batch (413246)
CPU time
5255.6 sec
Geometry Sequence Energies
Step
Energy
0
-405.678983338
1
-405.678987546
2
-405.678987546
3
-405.678987546
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.73899
0.05800646259
b
1.25809
0.04196536525
c
0.74054
0.02470175551
Partial Charges
Atom
Symbol
Charge
1
C
-0.451270
2
C
0.343929
3
C
-0.129426
4
C
0.343929
5
C
-0.352495
6
C
0.311157
7
C
-0.352495
8
H
0.067764
9
C
-0.449517
10
H
0.133483
11
H
0.116745
12
H
0.116745
13
H
0.067764
14
C
-0.451270
15
H
0.119519
16
H
0.121866
17
H
0.146173
18
N
-0.522695
19
H
0.216267
20
H
0.216267
21
H
0.146173
22
H
0.121866
23
H
0.119519
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
25.3771
0.2619
2
A'
118.8679
0.6468
3
A'
169.9424
6.0617
4
A"
171.0076
1.0174
5
A'
190.3084
0.4468
6
A"
225.2164
3.3489
7
A"
272.5571
2.0032
8
A'
295.9098
0.5259
9
A"
306.9632
10.8293
10
A'
345.4644
4.6424
11
A"
352.0827
9.0464
12
A'
464.9839
3.4058
13
A"
506.5935
0.2517
14
A"
512.2062
0.5591
15
A'
570.8673
35.8917
16
A"
572.1211
0.7997
17
A'
574.3778
23.1699
18
A'
627.0762
184.7884
19
A'
756.0914
15.3402
20
A'
782.4366
6.7962
21
A'
872.2459
21.0556
22
A"
896.2601
0.0263
23
A"
923.8362
0.6425
24
A'
975.7827
0.0167
25
A"
1022.7973
4.6198
26
A'
1025.5435
8.9187
27
A"
1032.2859
6.2489
28
A'
1058.2343
0.6286
29
A"
1061.2101
0.0592
30
A'
1063.2530
7.3834
31
A"
1162.4265
2.9670
32
A'
1178.3039
7.4001
33
A'
1272.7883
31.4771
34
A"
1296.7939
3.8557
35
A'
1322.7817
18.5502
36
A"
1340.7559
3.1386
37
A'
1414.1622
0.0230
38
A"
1414.8739
1.2962
39
A'
1416.3971
0.7511
40
A"
1449.3566
1.4549
41
A'
1472.7306
22.3988
42
A'
1486.7519
15.9035
43
A"
1487.9137
0.0166
44
A'
1488.6150
5.9120
45
A"
1497.9523
0.0886
46
A"
1511.8163
18.9779
47
A'
1524.9067
80.3960
48
A"
1627.0686
0.3999
49
A'
1645.6480
10.3040
50
A'
1664.7632
64.8866
51
A"
2995.9408
42.6482
52
A'
2996.8196
46.0336
53
A'
3012.8691
46.1965
54
A"
3039.1637
4.3857
55
A'
3039.2978
39.0044
56
A'
3063.1723
22.6044
57
A"
3091.0984
16.9407
58
A"
3101.1930
18.3619
59
A'
3101.4606
10.3577
60
A"
3142.4468
30.7895
61
A'
3144.3809
11.6285
62
A'
3559.5526
7.7346
63
A"
3650.6904
16.9063
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE HURRIEDER I GO, THE BEHINDER I GET.