WebMO Job Summary
385260: 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
-1314.94060819 Hartree
ZPE
0.381066 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-1314.536186 Hartree
Enthalpy
-1314.535242 Hartree
Free Energy
-1314.614247 Hartree
C
v
91.672 cal/mol-K
Entropy
166.281 cal/mol-K
Dipole Moment
1.7843 Debye
Server
batch (396445)
CPU time
46164.3 sec
Geometry Sequence Energies
Step
Energy
0
-1314.83329670
1
-1314.90299905
2
-1314.92588446
3
-1314.92720492
4
-1314.92852870
5
-1314.92955616
6
-1314.93067923
7
-1314.93309222
8
-1314.93513705
9
-1314.93712981
10
-1314.93801413
11
-1314.93859645
12
-1314.93886191
13
-1314.93905296
14
-1314.93928854
15
-1314.93947610
16
-1314.93971978
17
-1314.94004103
18
-1314.94029561
19
-1314.94038258
20
-1314.94049114
21
-1314.94055843
22
-1314.94058451
23
-1314.94059907
24
-1314.94059604
25
-1314.94058890
26
-1314.94058479
27
-1314.94058543
28
-1314.94059469
29
-1314.94060552
30
-1314.94060900
31
-1314.94060951
32
-1314.94060858
33
-1314.94060819
34
-1314.94060819
35
-1314.94060819
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.16582
0.00553115983
b
0.15159
0.00505649812
c
0.09668
0.00322489767
Partial Charges
Atom
Symbol
Charge
1
C
-0.349965
2
C
0.034533
3
C
0.062593
4
C
-0.205481
5
C
-0.143775
6
C
-0.147121
7
C
-0.174775
8
C
0.331444
9
N
-0.774793
10
C
0.293534
11
C
-0.113150
12
N
-0.463293
13
C
-0.074292
14
H
0.173459
15
C
0.627863
16
O
-0.523740
17
N
-0.434977
18
C
-0.325536
19
H
0.158182
20
H
0.161256
21
H
0.208345
22
C
-0.224500
23
C
0.599156
24
O
-0.517890
25
H
0.191976
26
H
0.177934
27
H
0.167412
28
C
0.162765
29
C
-0.228079
30
C
0.329154
31
C
0.335460
32
C
-0.187385
33
C
-0.198765
34
H
0.150524
35
H
0.145797
36
O
-0.530170
37
C
0.191701
38
O
-0.531662
39
H
0.154766
40
H
0.165364
41
H
0.155259
42
H
0.326818
43
H
0.122967
44
H
0.123613
45
H
0.122168
46
H
0.128349
47
H
0.169372
48
H
0.177585
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
15.4254
0.7793
2
A
23.2001
0.1281
3
A
37.0554
0.0652
4
A
44.7458
1.5000
5
A
58.5020
0.1525
6
A
77.0193
8.1573
7
A
90.4609
4.2051
8
A
113.7331
2.1395
9
A
117.0003
0.2290
10
A
132.1015
0.8860
11
A
137.5342
3.2834
12
A
160.9754
0.9531
13
A
183.5610
1.2202
14
A
200.5021
3.7811
15
A
212.2125
1.7417
16
A
235.8496
0.2623
17
A
240.5911
2.1420
18
A
255.1158
2.2688
19
A
280.1802
0.5331
20
A
291.9037
5.2554
21
A
327.0708
27.6085
22
A
340.9109
0.4884
23
A
356.4951
26.2156
24
A
373.4566
40.7698
25
A
405.2448
28.9498
26
A
420.0463
3.1465
27
A
433.9326
2.3523
28
A
442.4154
4.9716
29
A
442.8745
2.8805
30
A
459.2150
5.7683
31
A
476.0536
26.2697
32
A
527.8354
3.0924
33
A
545.0665
7.5834
34
A
579.3039
6.3046
35
A
586.3636
3.1311
36
A
588.7788
4.3050
37
A
599.7423
3.2282
38
A
611.0587
5.4889
39
A
629.4152
1.1770
40
A
658.6921
8.3719
41
A
662.3960
9.4820
42
A
696.4996
5.4241
43
A
715.0871
4.5068
44
A
735.3683
7.1135
45
A
749.1423
11.5041
46
A
756.2646
38.1991
47
A
768.0264
5.5310
48
A
775.2784
1.3044
49
A
785.8190
8.5106
50
A
794.9726
5.4593
51
A
808.9232
16.2810
52
A
827.7104
17.4868
53
A
839.1874
6.0237
54
A
858.7269
0.0978
55
A
871.9417
15.1970
56
A
881.4944
2.7940
57
A
903.6377
0.7772
58
A
921.8776
0.6930
59
A
923.7790
1.2499
60
A
936.8139
5.6666
61
A
951.9846
6.6959
62
A
966.9657
0.0011
63
A
977.9869
34.3822
64
A
1003.0907
5.3399
65
A
1019.6516
3.6693
66
A
1021.3143
5.2497
67
A
1041.2823
1.1333
68
A
1047.1579
3.2782
69
A
1074.0969
131.9402
70
A
1085.5153
12.2629
71
A
1121.0819
17.3656
72
A
1137.0306
14.8757
73
A
1149.3085
8.7534
74
A
1153.1877
13.8426
75
A
1154.8488
12.4215
76
A
1164.2900
1.1039
77
A
1171.1849
64.0446
78
A
1181.3458
4.1941
79
A
1194.3020
8.4147
80
A
1205.0640
0.5092
81
A
1218.1486
1.5924
82
A
1223.9227
0.4719
83
A
1247.4869
75.6051
84
A
1257.7405
40.6115
85
A
1265.3503
5.7193
86
A
1278.1219
65.9224
87
A
1289.1317
21.6553
88
A
1292.9451
265.5478
89
A
1303.7893
66.9953
90
A
1312.7146
9.6668
91
A
1333.7564
46.9746
92
A
1350.8448
19.0123
93
A
1358.8495
137.4621
94
A
1371.7246
41.4245
95
A
1383.4034
24.1123
96
A
1403.7611
34.8810
97
A
1413.3390
20.2764
98
A
1422.8646
77.5738
99
A
1434.9253
158.7315
100
A
1449.5849
3.6669
101
A
1452.4612
8.7887
102
A
1475.6556
48.9991
103
A
1490.5694
52.0856
104
A
1496.9052
30.1373
105
A
1506.4453
32.3697
106
A
1512.3799
4.3899
107
A
1516.1791
21.4015
108
A
1527.3379
11.3056
109
A
1539.5072
237.4988
110
A
1540.6033
21.1309
111
A
1555.8439
20.3042
112
A
1575.6805
0.0319
113
A
1623.7685
3.4389
114
A
1649.1869
1.3069
115
A
1665.9649
3.5173
116
A
1680.0458
0.9772
117
A
1682.1459
3.1429
118
A
1767.8345
244.5326
119
A
1772.4272
252.2794
120
A
2979.3005
30.6668
121
A
2996.3863
31.6340
122
A
3028.9123
141.1808
123
A
3038.2762
64.3932
124
A
3048.0569
2.1686
125
A
3048.9353
28.5892
126
A
3094.2725
29.8064
127
A
3107.7800
6.3469
128
A
3113.9465
53.4201
129
A
3123.6896
8.8164
130
A
3181.3612
1.3265
131
A
3187.9758
3.3101
132
A
3189.5170
0.9940
133
A
3198.1591
33.0959
134
A
3209.5351
33.9683
135
A
3217.3144
3.8089
136
A
3227.7424
2.4064
137
A
3230.7178
4.6910
138
A
3658.3257
49.5924
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IT IS A QUALITY OF REVOLUTIONS NOT TO GO BY OLD LINES OR OLD LAWS, BUT TO BREAK UP BOTH, AND MAKE NEW ONES. -- A. LINCOLN (1848)