WebMO Job Summary
269281: C26H28O2N2 Ugi Model CREST 3, Optimize + Vib Freq - Gaussian
Raw Output
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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
26
H
28
N
2
O
2
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-1267.99975744 Hartree
ZPE
0.483530 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-1267.488406 Hartree
Enthalpy
-1267.487461 Hartree
Free Energy
-1267.577727 Hartree
C
v
107.811 cal/mol-K
Entropy
189.981 cal/mol-K
Dipole Moment
5.4882 Debye
Server
class (270226)
CPU time
516798 sec
Geometry Sequence Energies
Step
Energy (au)
0
-1267.98561634
1
-1267.99351926
2
-1267.99534697
3
-1267.99850676
4
-1267.99679025
5
-1267.99917406
6
-1267.99932754
7
-1267.99945463
8
-1267.99972140
9
-1267.99972216
10
-1267.99975555
11
-1267.99977231
12
-1267.99977296
13
-1267.99974198
14
-1267.99974597
15
-1267.99977276
16
-1267.99977691
17
-1267.99977401
18
-1267.99975335
19
-1267.99975641
20
-1267.99975717
21
-1267.99975744
22
-1267.99975744
23
-1267.99975744
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.15584
0.00519826286
b
0.14508
0.00483934789
c
0.10993
0.00366687010
Partial Charges
Atom
Symbol
Charge
1
C
0.391662
2
C
-0.513459
3
H
0.150205
4
H
0.131332
5
H
0.130771
6
C
-0.537780
7
H
0.140756
8
H
0.139691
9
H
0.143292
10
C
-0.457855
11
H
0.130103
12
H
0.133233
13
H
0.149561
14
N
-0.198690
15
C
-0.074152
16
C
-0.179668
17
C
0.542863
18
C
0.068172
19
C
-0.291596
20
C
-0.107109
21
C
-0.308248
22
C
-0.175388
23
H
0.124627
24
H
0.104793
25
H
0.106795
26
H
0.105785
27
H
0.114657
28
N
0.290410
29
C
-0.494827
30
C
0.754793
31
C
-0.480547
32
C
-0.243911
33
C
-0.127110
34
C
-0.163965
35
C
-0.116108
36
H
0.108609
37
H
0.106461
38
H
0.106924
39
H
0.109989
40
H
0.130544
41
H
0.180265
42
H
0.153233
43
C
0.120050
44
C
0.303073
45
C
-0.134163
46
C
-0.211194
47
C
-0.087434
48
C
-0.337089
49
C
-0.063688
50
H
0.133369
51
H
0.110590
52
H
0.111746
53
H
0.110178
54
H
0.128948
55
O
-0.474273
56
H
0.171049
57
O
-0.482788
58
H
0.322511
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
17.7974
0.2190
2
A
22.7994
0.2342
3
A
26.6078
0.0795
4
A
30.1038
0.9869
5
A
32.7493
0.2110
6
A
41.3845
0.2018
7
A
46.1376
0.5316
8
A
51.3419
1.6480
9
A
62.5763
0.8065
10
A
87.8716
1.5754
11
A
96.7133
1.8457
12
A
112.8695
9.6888
13
A
120.3974
7.7273
14
A
146.5990
2.3925
15
A
180.7334
3.9171
16
A
186.0570
1.9564
17
A
205.1107
7.6603
18
A
206.9707
3.1603
19
A
214.2354
0.3785
20
A
230.5264
5.9273
21
A
243.1677
2.1911
22
A
260.3086
0.7844
23
A
278.5673
0.1979
24
A
301.8565
12.9211
25
A
320.1768
10.9945
26
A
323.5163
3.1304
27
A
344.5332
2.5729
28
A
354.6134
3.3282
29
A
390.6800
14.7605
30
A
394.9559
2.4526
31
A
412.5592
2.2016
32
A
413.0628
0.2799
33
A
413.4931
1.4499
34
A
416.4799
0.1814
35
A
454.5361
0.5037
36
A
455.5972
23.7204
37
A
472.0473
0.1338
38
A
488.8835
10.2223
39
A
513.0160
48.9878
40
A
570.6205
24.7171
41
A
607.7223
31.9346
42
A
630.2573
34.7810
43
A
632.5590
6.5932
44
A
633.6576
3.9486
45
A
635.9220
1.5919
46
A
658.1840
30.0574
47
A
681.6538
11.5765
48
A
700.9936
75.8735
49
A
709.0068
44.7674
50
A
711.7758
78.0770
51
A
714.2033
85.3567
52
A
727.7584
25.4462
53
A
747.1193
81.4873
54
A
756.1895
63.3169
55
A
769.6241
27.6320
56
A
781.0139
16.8832
57
A
801.1708
19.7730
58
A
808.3408
18.3591
59
A
830.8081
11.6649
60
A
853.1262
0.4885
61
A
859.9998
0.1703
62
A
861.1113
0.8771
63
A
877.8429
10.1646
64
A
908.4500
1.6412
65
A
924.9146
0.3947
66
A
929.2407
1.1533
67
A
933.3207
7.0211
68
A
934.3586
2.8953
69
A
946.1947
11.8561
70
A
963.2246
30.3662
71
A
968.5019
0.1885
72
A
987.8095
0.5122
73
A
990.8553
0.1135
74
A
993.1642
1.2125
75
A
994.9997
22.7519
76
A
1002.1084
10.6260
77
A
1008.4114
1.2942
78
A
1011.1981
1.4328
79
A
1014.0392
0.2293
80
A
1018.8931
4.7121
81
A
1019.2538
0.1813
82
A
1021.0006
0.9623
83
A
1047.4066
14.1186
84
A
1048.2029
7.8028
85
A
1050.5630
10.7669
86
A
1052.8445
0.5761
87
A
1068.7608
1.0698
88
A
1101.2802
20.8120
89
A
1105.0893
16.0086
90
A
1107.8217
10.5678
91
A
1147.9517
39.6293
92
A
1175.7677
41.2577
93
A
1178.6286
0.7461
94
A
1179.5153
2.1303
95
A
1180.8020
0.5912
96
A
1197.6112
5.5160
97
A
1199.6511
4.3465
98
A
1202.2352
0.7176
99
A
1208.4732
3.7743
100
A
1220.5359
9.8536
101
A
1237.2893
108.2420
102
A
1244.8572
26.6678
103
A
1249.5079
3.5422
104
A
1268.0191
101.9005
105
A
1271.5494
37.2106
106
A
1315.0381
11.1602
107
A
1318.6134
33.4070
108
A
1328.6633
102.6227
109
A
1331.5278
13.2499
110
A
1351.5651
173.0533
111
A
1358.1360
21.9724
112
A
1366.6071
15.6043
113
A
1369.4853
22.6302
114
A
1392.2444
17.1860
115
A
1396.0497
28.8858
116
A
1397.2330
22.2460
117
A
1421.9411
16.1507
118
A
1461.6099
216.2224
119
A
1472.0361
0.4883
120
A
1477.7946
17.0087
121
A
1482.1066
16.7091
122
A
1484.2405
5.6761
123
A
1485.7942
0.9418
124
A
1488.7517
27.6606
125
A
1489.7729
18.2579
126
A
1490.8174
20.2184
127
A
1498.2658
8.5334
128
A
1513.0175
25.7828
129
A
1527.8637
5.9979
130
A
1531.5383
4.1565
131
A
1531.6608
29.5695
132
A
1579.3467
613.6952
133
A
1609.7846
96.0517
134
A
1619.5127
7.8510
135
A
1621.2767
14.1174
136
A
1624.9726
180.3519
137
A
1636.0418
5.9569
138
A
1638.0068
48.0210
139
A
1639.4701
1.4613
140
A
1677.2087
704.1006
141
A
3025.5535
29.1354
142
A
3030.0385
49.3004
143
A
3037.0778
26.6096
144
A
3049.6689
40.1799
145
A
3085.9834
5.5120
146
A
3086.5853
13.4627
147
A
3089.8366
63.4907
148
A
3093.9696
36.7127
149
A
3104.4557
68.9692
150
A
3117.1692
11.9840
151
A
3122.8226
27.6375
152
A
3139.8852
6.2258
153
A
3158.8310
8.5076
154
A
3162.4831
3.8228
155
A
3162.4871
2.3142
156
A
3167.5627
0.8190
157
A
3168.9713
2.7812
158
A
3170.8721
10.4691
159
A
3173.4548
0.6921
160
A
3177.2465
36.2215
161
A
3179.0802
41.5600
162
A
3180.2958
16.1133
163
A
3186.8311
34.0756
164
A
3187.2121
26.4341
165
A
3188.9658
19.1488
166
A
3193.5948
14.6212
167
A
3195.4534
8.4001
168
A
3434.2511
510.9424
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
WHEN A MATHEMATICIAN ENGAGED IN INVESTIGATING PHYSICAL ACTIONS AND RESULTS HAS ARRIVED AT HIS CONCLUSIONS, MAY THEY NOT BE EXPRESSED IN COMMON LANGUAGE AS FULLY, CLEARLY, AND DEFINITELY AS IN MATHEMATICAL FORMULAE? - LETTER FROM M. FARADAY TO J.C. MAXWELL, 1857.