WebMO Job Summary
385253: C21H23O5N heroin, 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
21
H
23
NO
5
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-1244.9364411 Hartree
ZPE
0.412229 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-1244.500801 Hartree
Enthalpy
-1244.499857 Hartree
Free Energy
-1244.577481 Hartree
C
v
92.058 cal/mol-K
Entropy
163.373 cal/mol-K
Dipole Moment
3.2998 Debye
Server
batch (396438)
CPU time
51465.5 sec
Geometry Sequence Energies
Step
Energy
0
-1244.90095517
1
-1244.92795034
2
-1244.93105508
3
-1244.93168887
4
-1244.93169718
5
-1244.93216029
6
-1244.93242796
7
-1244.93252606
8
-1244.93263357
9
-1244.93270360
10
-1244.93311415
11
-1244.92922001
12
-1244.93349008
13
-1244.93410668
14
-1244.93442135
15
-1244.93513797
16
-1244.93547337
17
-1244.93564958
18
-1244.93574455
19
-1244.93564290
20
-1244.93582862
21
-1244.93589450
22
-1244.93386338
23
-1244.93629106
24
-1244.93637522
25
-1244.93639803
26
-1244.93642852
27
-1244.93643219
28
-1244.93643599
29
-1244.93643792
30
-1244.93643906
31
-1244.93643974
32
-1244.93644034
33
-1244.93644074
34
-1244.93644101
35
-1244.93644110
36
-1244.93644110
37
-1244.93644110
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.30992
0.01033781844
b
0.16924
0.00564523875
c
0.13723
0.00457750008
Partial Charges
Atom
Symbol
Charge
1
C
-0.335483
2
C
0.172296
3
C
-0.217787
4
C
-0.169101
5
C
0.298960
6
C
0.375001
7
C
0.002900
8
C
-0.010322
9
C
-0.169853
10
C
0.015587
11
H
0.113533
12
N
-0.389377
13
C
-0.122423
14
C
-0.279337
15
H
0.173471
16
H
0.135959
17
H
0.145123
18
H
0.109062
19
C
-0.299252
20
H
0.152386
21
H
0.118799
22
H
0.149953
23
C
-0.114690
24
C
-0.117192
25
C
0.073522
26
C
0.071323
27
H
0.156816
28
O
-0.550000
29
H
0.174688
30
O
-0.463530
31
C
0.626116
32
O
-0.472877
33
C
-0.537669
34
H
0.196807
35
H
0.177814
36
H
0.176720
37
H
0.141538
38
H
0.130776
39
H
0.149266
40
O
-0.535663
41
C
0.603927
42
O
-0.438347
43
C
-0.531667
44
H
0.185854
45
H
0.180121
46
H
0.190003
47
H
0.134666
48
H
0.121635
49
H
0.148398
50
H
0.151549
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
22.7971
0.3159
2
A
35.1393
0.2324
3
A
44.3877
2.0597
4
A
58.8679
2.7757
5
A
65.6767
0.1648
6
A
77.7564
0.1925
7
A
82.0280
4.0138
8
A
87.4943
0.4620
9
A
97.6533
1.6241
10
A
134.3392
4.3797
11
A
145.7471
0.0321
12
A
165.1256
1.5079
13
A
186.0112
4.4822
14
A
203.1835
0.1250
15
A
213.2532
1.2581
16
A
241.9076
0.3028
17
A
249.2538
0.8485
18
A
276.9784
1.1550
19
A
281.6107
1.3355
20
A
296.8052
1.4248
21
A
317.3268
1.2923
22
A
327.4655
3.0564
23
A
343.7470
2.2360
24
A
357.1030
5.3807
25
A
380.5197
0.2700
26
A
387.5931
0.2783
27
A
422.4933
3.1423
28
A
451.3179
2.2870
29
A
466.8893
1.1589
30
A
476.6388
2.0838
31
A
487.3158
6.8132
32
A
508.2618
3.3303
33
A
550.7429
1.9765
34
A
567.3760
0.1796
35
A
567.9552
7.4284
36
A
577.4970
0.3998
37
A
584.2167
2.6685
38
A
598.9524
5.7737
39
A
607.9863
7.2251
40
A
626.4651
2.4686
41
A
635.1432
0.9499
42
A
652.2789
9.1842
43
A
667.6314
9.2654
44
A
697.9980
10.4222
45
A
734.9951
3.1497
46
A
744.3474
2.5877
47
A
771.9701
5.6432
48
A
780.3852
21.3985
49
A
801.0700
3.2484
50
A
812.0547
12.1687
51
A
839.2903
17.4283
52
A
856.6307
10.6396
53
A
888.5624
13.7562
54
A
897.0216
25.9467
55
A
916.0286
4.7227
56
A
927.3637
23.3624
57
A
932.8581
12.5967
58
A
961.6929
10.9291
59
A
966.8198
15.8047
60
A
988.4201
1.1172
61
A
994.2929
14.4934
62
A
1005.7839
9.5599
63
A
1006.9967
4.1692
64
A
1020.2955
5.3451
65
A
1034.7837
50.8326
66
A
1043.8287
42.8952
67
A
1069.5712
55.2113
68
A
1073.7894
42.1404
69
A
1075.0718
43.7551
70
A
1077.4630
15.6519
71
A
1079.7455
24.1619
72
A
1088.8366
14.3745
73
A
1105.1663
52.3720
74
A
1112.9086
18.7648
75
A
1136.3102
2.6337
76
A
1151.5732
10.9813
77
A
1168.7357
3.7900
78
A
1183.8178
23.6813
79
A
1195.6060
52.4168
80
A
1204.5284
128.7495
81
A
1220.1544
46.5700
82
A
1224.6663
12.2089
83
A
1236.1564
245.6339
84
A
1249.5116
46.6316
85
A
1257.9136
12.1560
86
A
1269.9111
411.9863
87
A
1275.0026
34.6000
88
A
1279.2661
101.1660
89
A
1298.3820
8.9472
90
A
1315.7360
26.8944
91
A
1332.8429
16.4295
92
A
1349.0749
3.6999
93
A
1364.9393
13.2499
94
A
1368.9329
6.3397
95
A
1373.0249
5.0777
96
A
1383.6284
4.2706
97
A
1387.1050
13.1610
98
A
1392.9555
3.2958
99
A
1394.5981
9.8459
100
A
1403.7408
2.2410
101
A
1422.2530
8.1022
102
A
1424.5543
123.5909
103
A
1425.3257
2.2441
104
A
1435.4361
7.1749
105
A
1478.7921
39.2675
106
A
1488.0791
0.5387
107
A
1497.7707
20.4204
108
A
1500.0585
15.8786
109
A
1502.3790
12.0756
110
A
1504.7909
0.2709
111
A
1509.3545
6.4405
112
A
1512.6299
8.7348
113
A
1519.8079
11.4764
114
A
1532.2350
4.3074
115
A
1543.6063
47.4617
116
A
1550.7484
1.9684
117
A
1661.7649
25.4752
118
A
1681.8111
2.7891
119
A
1739.8385
0.9263
120
A
1832.7593
211.4584
121
A
1861.6416
184.2886
122
A
2901.5378
65.5158
123
A
2929.3251
131.3155
124
A
2968.4784
66.4281
125
A
3016.9958
40.0998
126
A
3024.8164
36.0899
127
A
3053.0488
25.0372
128
A
3058.9710
7.9327
129
A
3070.6670
3.4607
130
A
3071.5698
1.4312
131
A
3071.8775
17.2990
132
A
3074.5508
24.8206
133
A
3077.2583
63.6789
134
A
3114.0214
15.8991
135
A
3116.5951
29.9957
136
A
3136.1472
4.0002
137
A
3137.1341
6.2374
138
A
3140.5535
23.1426
139
A
3157.3028
9.4014
140
A
3180.4884
8.7401
141
A
3183.3974
7.3101
142
A
3186.3381
11.5952
143
A
3186.5566
22.4052
144
A
3211.2092
11.7518
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
You can't act like a skunk without someone's getting wind of it. -- Lorene Workman