WebMO Job Summary
179469: 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
-1244.94182402 Hartree
ZPE
0.412055 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-1244.506181 Hartree
Enthalpy
-1244.505236 Hartree
Free Energy
-1244.584207 Hartree
C
v
92.292 cal/mol-K
Entropy
166.208 cal/mol-K
Dipole Moment
2.8866 Debye
Server
batch (181834)
CPU time
58179.8 sec
Geometry Sequence Energies
Step
Energy
0
-1244.90372061
1
-1244.93384407
2
-1244.93844756
3
-1244.93769503
4
-1244.93920967
5
-1244.93932808
6
-1244.93932957
7
-1244.93941718
8
-1244.93945961
9
-1244.93959997
10
-1244.94010107
11
-1244.94020923
12
-1244.93971262
13
-1244.94062319
14
-1244.94091042
15
-1244.94117474
16
-1244.94136668
17
-1244.94157022
18
-1244.94175948
19
-1244.94180416
20
-1244.94181621
21
-1244.94182029
22
-1244.94182157
23
-1244.94182207
24
-1244.94182261
25
-1244.94182321
26
-1244.94182360
27
-1244.94182389
28
-1244.94182402
29
-1244.94182402
30
-1244.94182402
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.27195
0.00907127557
b
0.17464
0.00582536336
c
0.13040
0.00434967580
Partial Charges
Atom
Symbol
Charge
1
C
-0.526406
2
C
0.600934
3
O
-0.527781
4
C
0.296188
5
C
0.368538
6
C
0.010063
7
C
0.153014
8
C
-0.220512
9
C
-0.169205
10
H
0.135374
11
H
0.123076
12
C
-0.362995
13
C
0.002600
14
C
-0.146274
15
C
-0.030547
16
C
-0.281995
17
H
0.159484
18
H
0.135920
19
C
-0.158238
20
N
-0.376075
21
C
-0.304358
22
H
0.152754
23
H
0.122864
24
H
0.148707
25
H
0.160306
26
H
0.142035
27
C
0.070265
28
C
0.099237
29
C
-0.140087
30
C
-0.108468
31
H
0.128356
32
H
0.144049
33
O
-0.466073
34
C
0.620882
35
O
-0.472224
36
C
-0.527839
37
H
0.188076
38
H
0.179483
39
H
0.182315
40
H
0.172585
41
H
0.169702
42
O
-0.551449
43
H
0.143139
44
H
0.126473
45
H
0.155257
46
H
0.170222
47
O
-0.441102
48
H
0.181980
49
H
0.183264
50
H
0.184487
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
14.2470
0.1352
2
A
31.2214
0.2565
3
A
43.1506
2.4665
4
A
54.0421
3.5119
5
A
57.2556
0.5128
6
A
67.0633
1.6013
7
A
82.7389
0.5950
8
A
85.7096
1.3038
9
A
92.5741
0.1121
10
A
116.2914
2.9052
11
A
132.5235
0.2828
12
A
160.9042
0.6429
13
A
178.4953
5.5721
14
A
204.1593
0.7816
15
A
217.9644
0.2120
16
A
229.3918
2.8538
17
A
265.0317
0.8463
18
A
268.7536
0.1137
19
A
280.3888
1.4348
20
A
293.6552
1.2222
21
A
305.4578
1.1632
22
A
335.4008
1.7674
23
A
349.8455
3.1811
24
A
354.0203
1.7000
25
A
367.7036
0.1486
26
A
424.6034
3.7500
27
A
435.4406
3.1512
28
A
441.3695
0.2229
29
A
465.4157
3.9135
30
A
475.8852
0.5314
31
A
497.6597
3.7641
32
A
502.7905
12.8682
33
A
538.7123
3.4334
34
A
561.9743
1.5354
35
A
573.2794
3.4431
36
A
578.6610
3.7516
37
A
585.9121
0.4662
38
A
598.1110
9.8161
39
A
607.6686
3.9921
40
A
633.9189
1.3981
41
A
637.8757
12.5240
42
A
664.7162
4.6123
43
A
668.3107
5.7553
44
A
685.7732
18.4977
45
A
725.0538
2.5637
46
A
741.3393
3.1167
47
A
762.6307
3.6433
48
A
777.2375
12.6682
49
A
795.7990
26.6706
50
A
814.5118
15.8819
51
A
827.0483
2.7533
52
A
850.9783
14.8580
53
A
888.7247
6.5540
54
A
904.5156
17.2838
55
A
907.6510
19.7045
56
A
926.3667
21.8365
57
A
931.9176
6.1146
58
A
947.1156
6.5892
59
A
960.5270
7.0534
60
A
972.3510
7.0814
61
A
980.7106
5.6166
62
A
993.5996
15.2784
63
A
1003.1186
7.2871
64
A
1021.2661
4.8195
65
A
1033.9029
74.2906
66
A
1047.7726
18.7988
67
A
1054.6209
6.9030
68
A
1067.2073
15.0820
69
A
1073.8221
5.1785
70
A
1076.3685
29.7359
71
A
1076.8814
85.9472
72
A
1086.4544
38.6120
73
A
1096.1618
41.1914
74
A
1118.1096
57.8427
75
A
1133.4690
19.5360
76
A
1153.4464
14.3045
77
A
1166.6893
6.5176
78
A
1170.0454
8.2978
79
A
1184.9060
19.6272
80
A
1203.3864
88.5540
81
A
1215.8690
10.1388
82
A
1228.5804
210.1871
83
A
1240.8028
54.5969
84
A
1243.2740
101.1158
85
A
1256.9200
45.7290
86
A
1275.0002
73.3748
87
A
1277.2237
390.5713
88
A
1281.6447
145.8822
89
A
1299.9539
4.1418
90
A
1305.7908
72.2656
91
A
1328.6514
9.0457
92
A
1341.2941
1.9704
93
A
1354.7480
9.2332
94
A
1368.0282
5.4416
95
A
1372.8580
0.7039
96
A
1375.3970
16.7024
97
A
1376.6647
3.6615
98
A
1389.2435
5.9084
99
A
1400.8524
2.5298
100
A
1408.3229
6.5197
101
A
1420.6515
37.7212
102
A
1421.5041
11.4270
103
A
1423.0300
91.3195
104
A
1431.7971
7.0533
105
A
1481.1118
22.9001
106
A
1486.0503
14.7381
107
A
1498.9356
1.3056
108
A
1500.9659
17.2489
109
A
1502.2178
48.2755
110
A
1503.8480
11.3901
111
A
1505.1183
1.1155
112
A
1511.7549
3.8328
113
A
1521.2937
23.6015
114
A
1527.8720
5.7215
115
A
1542.6226
46.5836
116
A
1544.8407
3.9678
117
A
1659.3086
31.6794
118
A
1682.3241
4.6653
119
A
1722.9488
1.3580
120
A
1827.1764
184.1823
121
A
1859.5706
181.2827
122
A
2953.9038
58.5832
123
A
3002.6262
30.6552
124
A
3033.8257
2.9650
125
A
3034.7801
40.9600
126
A
3035.9805
6.7299
127
A
3054.5291
49.3461
128
A
3059.2604
14.7706
129
A
3070.5195
67.8393
130
A
3072.2543
3.3340
131
A
3072.7860
1.4164
132
A
3081.4003
12.7325
133
A
3084.9696
26.1162
134
A
3101.7049
39.9584
135
A
3114.8495
34.2995
136
A
3134.9004
5.7515
137
A
3136.3052
6.6957
138
A
3140.6658
12.5127
139
A
3162.3543
11.5685
140
A
3183.7194
8.0338
141
A
3184.6008
7.9996
142
A
3187.4570
11.0404
143
A
3198.0607
15.2944
144
A
3211.7485
12.1174
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
My opinions may have changed, but not the fact that I am right. -- Ashleigh Brilliant