WebMO Job Summary
262326: C20H24N2 dimine glyoxal mesitylamine (MeOH) C2, 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 SCRF=(PCM,Solvent=Methanol)
Method
B3LYP
Stoichiometry
C
20
H
24
N
2
Symmetry
C2
Basis
6-311+G(2d,p)
RB3LYP Energy
-886.345188855 Hartree
ZPE
0.386821 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-885.934602 Hartree
Enthalpy
-885.933658 Hartree
Free Energy
-886.014389 Hartree
C
v
87.211 cal/mol-K
Entropy
169.915 cal/mol-K
Dipole Moment
0.0859 Debye
Server
class (263271)
CPU time
52392.7 sec
Geometry Sequence Energies
Step
Energy (au)
0
-886.345179022
1
-886.345187116
2
-886.345187928
3
-886.345188818
4
-886.345188855
5
-886.345188855
6
-886.345188855
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.81573
0.02720982394
b
0.09296
0.00310081183
c
0.09010
0.00300541250
Partial Charges
Atom
Symbol
Charge
1
C
-0.422502
2
C
0.655597
3
C
-0.512068
4
C
0.478255
5
C
-0.095124
6
C
0.386180
7
C
-0.675699
8
H
0.094273
9
C
-0.545285
10
H
0.134024
11
H
0.142728
12
H
0.151302
13
N
-0.195110
14
C
-0.086580
15
C
-0.086580
16
N
-0.195110
17
C
-0.095124
18
C
0.478255
19
C
-0.512068
20
C
0.655597
21
C
-0.675699
22
C
0.386180
23
C
-0.545285
24
H
0.142728
25
H
0.151302
26
H
0.134024
27
H
0.094273
28
C
-0.422502
29
H
0.126925
30
H
0.145574
31
H
0.133527
32
H
0.094401
33
C
-0.534243
34
H
0.125700
35
H
0.140544
36
H
0.141082
37
H
0.116501
38
H
0.116501
39
C
-0.534243
40
H
0.141082
41
H
0.125700
42
H
0.140544
43
H
0.094401
44
H
0.126925
45
H
0.145574
46
H
0.133527
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
14.2363
0.0036
2
A
24.7231
0.0242
3
B
24.9535
1.7597
4
A
27.2771
0.1237
5
B
29.2514
1.1712
6
B
59.0220
11.2986
7
A
59.8525
0.0832
8
B
102.9133
22.7625
9
A
135.3786
0.6543
10
B
136.2449
0.0710
11
A
139.3204
1.6958
12
A
145.1788
1.8953
13
B
147.6642
5.1436
14
A
176.7831
11.8629
15
B
186.2721
8.1624
16
A
187.7859
0.5009
17
B
219.9382
20.2551
18
A
227.7618
0.0075
19
B
228.8888
3.6609
20
A
247.3420
8.4380
21
B
275.4821
0.1969
22
A
277.4020
0.5982
23
B
302.3186
0.7142
24
B
318.1600
29.0827
25
A
324.2942
2.0748
26
A
386.0343
20.0373
27
B
401.5542
8.2821
28
B
431.0815
1.6304
29
A
433.0972
0.0197
30
B
511.0343
1.7439
31
A
514.2009
0.9906
32
B
520.8091
20.4241
33
A
521.4836
3.3532
34
B
539.1328
12.7993
35
A
543.2367
0.1329
36
B
571.6644
0.3670
37
A
572.7307
0.4995
38
A
584.5906
1.2726
39
B
600.1717
5.8818
40
A
605.6996
8.2261
41
B
625.4312
3.9150
42
B
750.0089
13.1185
43
A
761.1612
4.4892
44
B
795.4969
25.4805
45
A
833.3016
0.0403
46
A
876.0670
21.0196
47
B
876.8464
58.8514
48
A
902.9411
0.0321
49
B
902.9895
0.7078
50
A
939.6126
16.3226
51
B
948.4878
11.0268
52
B
971.0419
1.0187
53
A
972.0790
0.5825
54
A
984.8145
8.6238
55
B
1023.5962
5.5350
56
A
1027.5881
0.0744
57
B
1029.3012
16.3509
58
A
1032.9800
2.9676
59
B
1033.2432
4.2686
60
A
1052.4271
0.1334
61
B
1053.7479
2.9534
62
A
1059.4056
0.2845
63
B
1059.5274
5.3188
64
B
1061.7616
24.4445
65
A
1061.8011
3.7311
66
B
1062.9882
3.6672
67
A
1063.0037
9.4422
68
B
1162.4107
39.2234
69
A
1169.5667
0.3567
70
A
1174.1058
0.2383
71
B
1223.9738
71.8365
72
A
1230.9037
0.0731
73
B
1279.8809
1.5722
74
A
1280.6211
0.0244
75
B
1295.7357
1.1432
76
A
1297.3849
0.4365
77
B
1314.7004
6.8746
78
A
1314.9296
0.0083
79
B
1330.0365
9.9366
80
A
1379.9545
0.0229
81
B
1409.2249
0.4119
82
A
1409.2591
0.0001
83
B
1411.3090
1.1881
84
A
1411.3612
0.7687
85
A
1414.8441
0.0678
86
B
1414.8442
3.5427
87
B
1436.8155
2.7788
88
A
1437.5551
0.8666
89
B
1451.0436
1.5922
90
A
1454.1619
0.5925
91
B
1468.1617
15.2992
92
A
1468.1646
5.7442
93
B
1477.6942
16.7230
94
A
1477.7041
4.1320
95
B
1481.7724
28.1146
96
A
1482.0553
3.6053
97
A
1485.8515
5.1616
98
B
1485.8900
1.4102
99
B
1496.3696
18.3514
100
A
1496.3840
49.4978
101
B
1508.5732
94.6049
102
A
1508.6889
0.0027
103
A
1597.8372
15.8417
104
B
1598.2144
5.4777
105
A
1631.2296
0.0024
106
B
1635.3773
34.5755
107
A
1676.5227
0.3262
108
B
1678.8282
186.8261
109
B
3019.1991
116.9209
110
A
3019.2186
2.1732
111
B
3024.6545
24.0391
112
A
3024.6864
58.0925
113
B
3030.0471
24.4506
114
A
3030.0791
31.4469
115
A
3061.8478
1.3782
116
B
3062.0352
71.4765
117
B
3068.7361
46.0279
118
A
3068.7384
12.1541
119
B
3070.0889
33.9951
120
A
3070.1121
8.1976
121
A
3080.1390
26.1822
122
B
3080.2397
31.6920
123
B
3098.3863
18.2550
124
A
3098.3877
39.2403
125
B
3103.3153
16.9164
126
A
3103.3379
26.1257
127
B
3103.4685
79.4861
128
A
3103.5478
2.7601
129
B
3148.4143
25.9180
130
A
3148.4147
58.5181
131
B
3150.4630
63.9306
132
A
3150.5821
0.2565
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THERE IS NO CURE FOR BIRTH AND DEATH SAVE TO ENJOY THE INTERVAL. -- GEORGE SANTAYANA