WebMO Job Summary
269292: C14H14N(+1) iminium (MeOH) C1, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ
Method
B3LYP
Stoichiometry
C
14
H
14
N(1+)
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-596.613280056 Hartree
ZPE
0.244740 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-596.355906 Hartree
Enthalpy
-596.354962 Hartree
Free Energy
-596.410381 Hartree
C
v
49.296 cal/mol-K
Entropy
116.638 cal/mol-K
Dipole Moment
4.0469 Debye
Server
class (270237)
CPU time
32094.8 sec
Geometry Sequence Energies
Step
Energy (au)
0
-596.604595784
1
-596.606121199
2
-596.607979321
3
-596.610104883
4
-596.611680619
5
-596.612808282
6
-596.613087029
7
-596.613210267
8
-596.613270746
9
-596.613279059
10
-596.613279958
11
-596.613280056
12
-596.613280056
13
-596.613280056
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.67202
0.05577258385
b
0.22521
0.00751219699
c
0.22107
0.00737410145
Partial Charges
Atom
Symbol
Charge
1
C
-0.532163
2
C
0.778250
3
C
-0.230689
4
C
-0.177444
5
C
-0.016472
6
C
-0.166512
7
C
-0.250328
8
H
0.091919
9
H
0.110838
10
H
0.113481
11
H
0.112418
12
H
0.099121
13
N
0.099098
14
C
-0.483286
15
C
1.139553
16
C
-0.499866
17
C
-0.222006
18
C
0.036325
19
C
-0.163949
20
C
-0.166455
21
H
0.092806
22
H
0.125798
23
H
0.132547
24
H
0.127369
25
H
0.119967
26
H
0.147205
27
H
0.250560
28
H
0.158101
29
H
0.173816
Vibrational Modes
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Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
23.3959
0.1547
2
A
26.1730
0.2454
3
A
38.1557
0.6166
4
A
87.4315
0.4576
5
A
134.8362
1.0566
6
A
154.7969
1.0878
7
A
245.6647
0.1428
8
A
278.3822
1.0016
9
A
305.1297
5.0446
10
A
369.7799
3.5787
11
A
401.0388
0.0204
12
A
412.2850
0.0452
13
A
432.0070
4.7104
14
A
470.9435
1.9097
15
A
505.1366
31.2146
16
A
605.6985
5.7865
17
A
628.9972
1.0079
18
A
633.1719
0.0675
19
A
640.2698
0.2075
20
A
681.1310
20.8050
21
A
712.4790
43.7294
22
A
760.8460
92.4015
23
A
773.3278
31.0088
24
A
813.3933
3.1066
25
A
829.1670
11.5222
26
A
842.2519
1.5045
27
A
854.7277
0.5596
28
A
866.3570
11.1567
29
A
929.2083
5.7681
30
A
939.4322
4.7113
31
A
952.0414
0.0137
32
A
987.8053
0.0107
33
A
993.5000
0.0705
34
A
1017.1908
14.8445
35
A
1017.8836
0.2192
36
A
1021.2594
1.4394
37
A
1027.9138
31.1061
38
A
1029.1364
1.2660
39
A
1043.8872
0.1873
40
A
1048.8086
7.5010
41
A
1049.3862
18.0808
42
A
1113.1888
7.2745
43
A
1121.9646
6.6082
44
A
1192.3148
0.3211
45
A
1200.4499
1.4875
46
A
1208.1438
8.0517
47
A
1214.5828
56.0603
48
A
1221.4090
8.0877
49
A
1235.6039
13.1962
50
A
1259.1653
73.0915
51
A
1332.8376
41.5139
52
A
1344.8726
77.1669
53
A
1363.6654
3.4748
54
A
1373.0568
17.3427
55
A
1376.0416
9.7482
56
A
1422.2139
37.5036
57
A
1435.4695
11.8438
58
A
1485.6649
32.1287
59
A
1493.2738
14.1682
60
A
1495.6084
17.0619
61
A
1532.8683
0.8299
62
A
1533.5170
1.9581
63
A
1610.4518
1.6057
64
A
1625.0560
2.1728
65
A
1633.5087
226.0286
66
A
1638.6419
3.0199
67
A
1688.6313
490.5307
68
A
3060.8492
5.5565
69
A
3112.6036
1.3495
70
A
3156.2992
6.3042
71
A
3159.7963
4.1020
72
A
3163.7871
0.2370
73
A
3167.6559
2.4558
74
A
3177.1718
0.3058
75
A
3180.6462
0.4580
76
A
3187.2798
0.0087
77
A
3190.3234
4.4987
78
A
3199.1353
2.4912
79
A
3200.0148
0.2564
80
A
3205.5980
0.0611
81
A
3530.7567
60.9056
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
The mind is not a vessel to be filled but a fire to be kindled. -- Plutarch