WebMO Job Summary
269265: C26H28O2N2 model Ugi product (MeOH) conformer 1, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Methanol)
Method
B3LYP
Stoichiometry
C
26
H
28
N
2
O
2
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-1268.0013958 Hartree
ZPE
0.483387 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-1267.490145 Hartree
Enthalpy
-1267.489201 Hartree
Free Energy
-1267.579242 Hartree
C
v
108.171 cal/mol-K
Entropy
189.507 cal/mol-K
Dipole Moment
5.5556 Debye
Server
class (270210)
CPU time
213465.1 sec
Geometry Sequence Energies
Step
Energy (au)
0
-1268.00139580
1
-1268.00139580
2
-1268.00139580
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.17389
0.00580034605
b
0.11490
0.00383265145
c
0.10524
0.00351042854
Partial Charges
Atom
Symbol
Charge
1
C
0.301736
2
C
-0.438254
3
H
0.125994
4
H
0.131866
5
H
0.143311
6
C
-0.438183
7
H
0.128474
8
H
0.145818
9
H
0.131436
10
C
-0.534979
11
H
0.140001
12
H
0.140821
13
H
0.139677
14
N
-0.196830
15
C
0.231131
16
C
-0.077053
17
C
0.394350
18
C
-0.215183
19
C
-0.221847
20
C
-0.086104
21
C
-0.295930
22
C
-0.311030
23
H
0.144562
24
H
0.107419
25
H
0.108170
26
H
0.108256
27
H
0.112075
28
N
0.449260
29
C
-0.518442
30
C
0.644934
31
C
-0.319328
32
C
-0.307812
33
C
-0.093083
34
C
-0.119557
35
C
-0.167410
36
H
0.105504
37
H
0.105374
38
H
0.104902
39
H
0.105206
40
H
0.162237
41
H
0.201391
42
H
0.166133
43
C
-0.233139
44
C
0.565209
45
C
-0.262744
46
C
-0.176359
47
C
-0.080993
48
C
-0.184867
49
C
-0.095727
50
H
0.119988
51
H
0.109400
52
H
0.110042
53
H
0.108965
54
H
0.131443
55
O
-0.462933
56
H
0.133580
57
O
-0.517179
58
H
0.296302
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
21.1936
0.4281
2
A
22.2881
0.2718
3
A
27.5798
0.3778
4
A
31.7623
2.9962
5
A
34.9888
0.3708
6
A
40.7297
1.6073
7
A
47.4892
2.1275
8
A
49.8638
0.3613
9
A
56.8813
0.3726
10
A
85.0667
2.8817
11
A
115.1963
4.9828
12
A
122.7176
3.1934
13
A
139.1328
6.0671
14
A
143.1487
3.1458
15
A
176.0513
0.5601
16
A
181.4125
4.6961
17
A
203.9500
6.6550
18
A
212.0130
1.0087
19
A
221.4325
1.3577
20
A
223.9441
11.7182
21
A
243.3843
2.9633
22
A
258.4237
1.0239
23
A
279.0184
0.1457
24
A
304.5962
5.6351
25
A
321.1734
8.3959
26
A
334.6521
3.9304
27
A
335.7169
17.3210
28
A
348.3110
2.4612
29
A
373.6564
12.8496
30
A
402.4515
16.2708
31
A
411.7269
2.8163
32
A
414.6114
0.2904
33
A
417.3518
0.4967
34
A
425.5458
0.9689
35
A
441.0390
11.7378
36
A
457.2023
23.2546
37
A
471.6125
24.4779
38
A
476.7114
82.1660
39
A
497.5511
4.0931
40
A
535.4448
18.9032
41
A
579.0033
32.7832
42
A
597.8004
3.1128
43
A
617.9129
26.1209
44
A
632.5697
0.1379
45
A
634.5416
2.4629
46
A
636.0292
2.2122
47
A
657.9319
10.5794
48
A
683.8375
12.3649
49
A
710.5187
75.4025
50
A
714.8060
44.1573
51
A
715.7389
86.3974
52
A
737.2240
81.7938
53
A
741.2798
36.3584
54
A
755.5143
25.6225
55
A
767.7493
4.8280
56
A
774.8187
24.4185
57
A
804.2086
17.0706
58
A
810.4843
7.1000
59
A
829.8707
14.8938
60
A
857.8746
19.1535
61
A
860.6500
1.9663
62
A
862.9063
1.8430
63
A
865.0404
0.9348
64
A
915.4834
3.2025
65
A
921.9960
3.7465
66
A
925.6969
0.0750
67
A
935.9533
4.1821
68
A
939.5283
1.0831
69
A
945.1382
14.8345
70
A
962.3235
27.1930
71
A
969.5176
0.0592
72
A
992.8195
4.1078
73
A
995.1865
1.9776
74
A
995.4742
0.2831
75
A
1005.0264
44.6725
76
A
1007.6177
7.6101
77
A
1012.8462
6.3139
78
A
1013.9679
7.9166
79
A
1016.3021
10.9162
80
A
1018.6200
2.0086
81
A
1019.7009
3.3559
82
A
1023.5698
43.1502
83
A
1048.1732
10.7176
84
A
1049.0267
14.9981
85
A
1051.7197
3.4377
86
A
1053.1964
0.6599
87
A
1069.2340
1.7457
88
A
1100.4869
11.1033
89
A
1103.6237
12.5856
90
A
1104.7516
13.5676
91
A
1163.8346
29.7132
92
A
1177.9735
0.8893
93
A
1179.8280
0.4973
94
A
1180.1092
1.2539
95
A
1184.6495
29.9881
96
A
1199.9235
4.6324
97
A
1203.6246
3.8734
98
A
1206.0328
1.2617
99
A
1211.4619
29.1777
100
A
1220.1547
22.8349
101
A
1234.8580
131.2114
102
A
1239.8900
6.7028
103
A
1244.9796
22.1793
104
A
1277.4002
135.0155
105
A
1283.1492
142.5592
106
A
1293.7329
100.7612
107
A
1310.8770
11.6324
108
A
1316.6484
4.3162
109
A
1329.3529
48.2918
110
A
1352.3995
62.5147
111
A
1357.9598
3.9974
112
A
1360.3922
16.4576
113
A
1382.4744
72.7693
114
A
1392.8341
17.5735
115
A
1396.8914
36.0429
116
A
1397.4340
31.3720
117
A
1421.9727
18.7070
118
A
1457.7842
236.1113
119
A
1471.3116
0.1821
120
A
1476.8690
13.8625
121
A
1483.4170
30.6952
122
A
1485.3383
35.7543
123
A
1485.3665
14.9698
124
A
1486.1619
5.3540
125
A
1487.4319
27.6272
126
A
1491.8181
47.8300
127
A
1498.3463
9.0031
128
A
1512.8198
27.0926
129
A
1527.8964
3.1768
130
A
1528.8769
26.4327
131
A
1531.6590
22.8177
132
A
1545.5854
373.3321
133
A
1612.5292
46.4124
134
A
1617.1402
2.1995
135
A
1619.8988
9.5687
136
A
1636.2643
7.9019
137
A
1636.5023
24.1785
138
A
1639.8108
50.4036
139
A
1646.5888
574.6261
140
A
1683.4775
564.8934
141
A
3024.9194
20.2863
142
A
3024.9816
39.6976
143
A
3030.7268
50.7050
144
A
3037.1133
24.7104
145
A
3047.4363
8.9575
146
A
3085.5634
24.0691
147
A
3091.2247
43.6042
148
A
3093.2295
45.3010
149
A
3106.1303
60.8426
150
A
3106.7416
4.5110
151
A
3120.4324
1.3689
152
A
3123.4812
38.9970
153
A
3152.1906
11.6454
154
A
3157.9240
9.0797
155
A
3162.4455
3.6716
156
A
3166.9654
0.0339
157
A
3167.0827
1.5155
158
A
3170.7912
24.6788
159
A
3174.7248
6.5761
160
A
3176.5445
30.7464
161
A
3177.0621
13.8108
162
A
3182.8931
18.3358
163
A
3186.4680
32.4658
164
A
3187.9533
23.5776
165
A
3189.5578
23.1272
166
A
3194.1237
11.2031
167
A
3204.9789
5.9040
168
A
3602.6448
102.4721
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE FIRST AND LAST THING REQUIRED OF GENIUS IS THE LOVE OF TRUTH. -- GOETHE