WebMO Job Summary
179473: C22H19O4N3 cialis, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
22
H
19
N
3
O
4
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-1314.94027098 Hartree
ZPE
0.381107 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-1314.535830 Hartree
Enthalpy
-1314.534886 Hartree
Free Energy
-1314.613895 Hartree
C
v
91.670 cal/mol-K
Entropy
166.290 cal/mol-K
Dipole Moment
1.9421 Debye
Server
batch (181838)
CPU time
72480.8 sec
Geometry Sequence Energies
Step
Energy
0
-1314.83830805
1
-1314.90773144
2
-1314.92939116
3
-1314.93038001
4
-1314.93072644
5
-1314.93106352
6
-1314.93131043
7
-1314.93156846
8
-1314.93183016
9
-1314.93221211
10
-1314.93287005
11
-1314.93176749
12
-1314.93341394
13
-1314.93434665
14
-1314.93553924
15
-1314.92904602
16
-1314.93609965
17
-1314.93682164
18
-1314.93825161
19
-1314.93855629
20
-1314.93905037
21
-1314.93949728
22
-1314.93964595
23
-1314.93989096
24
-1314.94004479
25
-1314.94014845
26
-1314.94016215
27
-1314.94019103
28
-1314.94020796
29
-1314.94021031
30
-1314.94021281
31
-1314.94022241
32
-1314.94022717
33
-1314.94021729
34
-1314.94021493
35
-1314.94021959
36
-1314.94026082
37
-1314.94025935
38
-1314.94027057
39
-1314.94025148
40
-1314.94027022
41
-1314.94026909
42
-1314.94027092
43
-1314.94027135
44
-1314.94027074
45
-1314.94027098
46
-1314.94027098
47
-1314.94027098
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.18028
0.00601349351
b
0.13869
0.00462620044
c
0.09003
0.00300307755
Partial Charges
Atom
Symbol
Charge
1
C
-0.074979
2
N
-0.454749
3
C
0.598830
4
C
-0.226138
5
N
-0.433111
6
C
0.627851
7
O
-0.523316
8
C
-0.326072
9
H
0.158214
10
H
0.161764
11
H
0.208195
12
H
0.192329
13
H
0.177426
14
O
-0.520637
15
C
-0.114863
16
C
0.292834
17
C
0.033419
18
C
-0.349488
19
H
0.170223
20
H
0.176306
21
C
0.062210
22
C
0.330565
23
N
-0.774243
24
H
0.327259
25
C
-0.174549
26
C
-0.147239
27
C
-0.143908
28
C
-0.205534
29
H
0.128228
30
H
0.122366
31
H
0.123920
32
H
0.123297
33
C
0.156562
34
C
-0.195288
35
C
-0.185247
36
C
0.333969
37
C
0.328388
38
C
-0.234679
39
H
0.168954
40
O
-0.531391
41
C
0.191688
42
O
-0.530490
43
H
0.164403
44
H
0.154050
45
H
0.146700
46
H
0.144054
47
H
0.169037
48
H
0.172884
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
10.1075
0.3934
2
A
30.9922
0.1271
3
A
38.6828
0.1027
4
A
43.0119
1.5672
5
A
62.1925
0.1475
6
A
83.6484
7.2712
7
A
96.1608
5.5107
8
A
114.1393
1.6585
9
A
117.2461
0.7443
10
A
127.7986
0.6863
11
A
147.4363
3.6286
12
A
158.7780
1.1115
13
A
183.5490
1.2325
14
A
196.8311
1.3198
15
A
204.0897
3.9351
16
A
232.1818
2.1395
17
A
240.7690
0.8374
18
A
256.1261
2.3266
19
A
277.0582
0.1065
20
A
292.8381
4.4624
21
A
327.9239
28.8992
22
A
340.8539
0.7306
23
A
357.2389
22.3888
24
A
374.2748
40.1773
25
A
403.7102
30.5566
26
A
420.8890
1.3848
27
A
429.9664
7.1746
28
A
434.6335
0.2737
29
A
443.7305
2.0448
30
A
463.4710
7.0321
31
A
475.4555
23.9353
32
A
526.1195
2.8010
33
A
555.8111
6.3512
34
A
577.4703
5.0193
35
A
585.7038
3.0763
36
A
588.4526
6.8523
37
A
605.2403
4.5909
38
A
611.6581
5.4177
39
A
628.7876
3.3230
40
A
657.0591
2.9619
41
A
666.8580
11.4551
42
A
698.9854
6.0820
43
A
713.9480
1.9596
44
A
733.6951
3.3827
45
A
749.4873
15.3912
46
A
756.2780
38.9592
47
A
769.1313
3.8404
48
A
776.5185
2.0271
49
A
785.3078
9.4549
50
A
794.2164
1.6504
51
A
810.8192
9.3474
52
A
828.2837
13.2776
53
A
835.3122
21.9282
54
A
859.0331
0.0548
55
A
873.2917
14.3095
56
A
883.6413
6.9682
57
A
902.9380
1.4183
58
A
922.3292
0.5797
59
A
929.5182
8.1232
60
A
931.2918
0.7650
61
A
947.7190
15.7017
62
A
967.2102
0.0107
63
A
975.2704
37.1473
64
A
1000.2509
5.0239
65
A
1018.5073
2.3789
66
A
1020.4057
7.1086
67
A
1040.1861
1.3698
68
A
1046.0090
3.3857
69
A
1075.2925
144.7697
70
A
1085.5229
13.2996
71
A
1119.4252
24.8865
72
A
1137.9488
6.2649
73
A
1152.3836
15.2123
74
A
1153.7670
8.3454
75
A
1157.8463
11.8559
76
A
1164.2745
1.1409
77
A
1172.1373
64.5130
78
A
1180.7449
2.6996
79
A
1193.5791
6.6966
80
A
1200.7983
1.3976
81
A
1217.3936
1.5577
82
A
1225.2723
1.1751
83
A
1246.3290
84.4987
84
A
1256.2895
30.4798
85
A
1265.5388
8.6723
86
A
1282.8073
26.6187
87
A
1291.6925
15.9412
88
A
1295.9886
313.7159
89
A
1304.3641
51.0120
90
A
1311.2328
10.8529
91
A
1336.6589
34.2973
92
A
1347.8933
52.2155
93
A
1356.9034
149.5672
94
A
1372.6846
27.7624
95
A
1384.9348
20.4925
96
A
1404.7044
25.7865
97
A
1413.0892
18.3498
98
A
1425.3204
23.0904
99
A
1432.2189
218.6587
100
A
1448.1476
4.3738
101
A
1451.9494
7.3380
102
A
1474.7647
47.9015
103
A
1488.3355
55.9112
104
A
1495.7662
33.8076
105
A
1507.2271
18.9221
106
A
1511.9462
8.0278
107
A
1516.3291
24.0702
108
A
1527.2765
11.4005
109
A
1539.9255
270.2223
110
A
1541.3277
25.4532
111
A
1555.0115
20.9402
112
A
1576.0792
0.0578
113
A
1623.0529
3.5681
114
A
1648.1190
2.0068
115
A
1662.4073
7.1072
116
A
1679.2572
1.8449
117
A
1681.5049
2.4022
118
A
1765.0026
246.4197
119
A
1774.3625
255.9153
120
A
2977.8119
31.3370
121
A
2993.8498
31.5780
122
A
3026.1100
150.8810
123
A
3038.6016
64.3775
124
A
3051.1344
8.7681
125
A
3051.9832
20.1763
126
A
3094.3674
29.0498
127
A
3114.9841
58.3765
128
A
3115.3181
5.8660
129
A
3124.4944
9.2453
130
A
3181.2117
1.5880
131
A
3187.5952
2.7826
132
A
3188.2567
0.9845
133
A
3197.8559
33.1131
134
A
3209.3602
7.9030
135
A
3209.5112
30.0386
136
A
3228.1484
5.4006
137
A
3245.6051
0.6284
138
A
3659.1421
50.2422
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE LARGE PRINT GIVETH, AND THE SMALL PRINT TAKETH AWAY. -- TOM WAITS