WebMO Job Summary
179484: C18H21O3N oxycodone, Optimize + Vib Freq - Gaussian
Raw Output
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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
18
H
21
NO
3
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-978.949698414 Hartree
ZPE
0.365915 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-978.566035 Hartree
Enthalpy
-978.565091 Hartree
Free Energy
-978.627961 Hartree
C
v
73.596 cal/mol-K
Entropy
132.320 cal/mol-K
Dipole Moment
3.8677 Debye
Server
batch (181849)
CPU time
37783.7 sec
Geometry Sequence Energies
Step
Energy
0
-978.804041243
1
-978.864903841
2
-978.913271234
3
-978.939908911
4
-978.944973039
5
-978.945806489
6
-978.946421230
7
-978.947264751
8
-978.947884221
9
-978.948490214
10
-978.948902401
11
-978.949119827
12
-978.949118998
13
-978.949408589
14
-978.949509456
15
-978.949463868
16
-978.949542345
17
-978.949596642
18
-978.949637128
19
-978.949671691
20
-978.949688125
21
-978.949697983
22
-978.949698418
23
-978.949698414
24
-978.949698414
25
-978.949698414
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.48153
0.01606211188
b
0.26915
0.00897787762
c
0.22098
0.00737109938
Partial Charges
Atom
Symbol
Charge
1
C
-0.362982
2
C
0.135882
3
C
-0.211787
4
C
-0.179424
5
C
0.317931
6
C
0.315958
7
C
-0.006064
8
C
-0.005296
9
C
-0.107915
10
C
0.008795
11
H
0.123902
12
N
-0.375784
13
C
-0.155510
14
H
0.161401
15
H
0.139856
16
C
-0.277770
17
H
0.151288
18
H
0.130648
19
C
-0.302978
20
H
0.152078
21
H
0.119909
22
H
0.148572
23
C
-0.288771
24
C
-0.350397
25
C
0.453448
26
C
0.001642
27
H
0.160518
28
O
-0.542813
29
O
-0.432363
30
H
0.168809
31
H
0.151915
32
H
0.162817
33
H
0.144371
34
H
0.121826
35
O
-0.525945
36
C
-0.219762
37
H
0.160044
38
H
0.155532
39
H
0.180836
40
H
0.137203
41
H
0.121336
42
H
0.152077
43
H
0.166967
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
47.9094
3.6152
2
A
64.8382
2.3841
3
A
70.4729
0.7189
4
A
110.3485
2.8117
5
A
126.3961
0.4207
6
A
142.0060
0.2868
7
A
191.3853
1.6588
8
A
211.8696
0.8395
9
A
217.1936
0.3932
10
A
222.5380
0.9261
11
A
238.2756
0.1206
12
A
248.4073
1.8406
13
A
286.7102
0.1903
14
A
302.4396
0.2650
15
A
312.6532
4.0308
16
A
332.4379
2.4102
17
A
345.0874
2.5162
18
A
369.6490
1.4706
19
A
380.6885
3.0673
20
A
413.7948
1.6639
21
A
448.0712
2.9162
22
A
464.5259
1.8410
23
A
479.0797
4.0487
24
A
489.1737
1.7699
25
A
508.6201
3.9426
26
A
524.0926
0.7074
27
A
552.7021
7.3487
28
A
563.3707
3.1459
29
A
594.4539
11.1649
30
A
595.9662
2.2471
31
A
613.0265
2.9409
32
A
630.3749
1.6363
33
A
651.0885
5.6582
34
A
697.6410
0.9652
35
A
722.0231
2.6527
36
A
742.2639
2.2546
37
A
764.9403
4.9080
38
A
815.3082
12.8347
39
A
820.3986
13.5348
40
A
832.1261
7.9486
41
A
862.2660
4.2708
42
A
875.3717
21.1530
43
A
902.1495
15.4753
44
A
923.3919
6.8831
45
A
933.6013
1.6878
46
A
941.0164
0.9226
47
A
954.9961
2.9587
48
A
968.8759
7.1303
49
A
999.6842
36.9018
50
A
1008.7769
43.0988
51
A
1026.3438
16.0233
52
A
1042.0516
26.7191
53
A
1060.6010
32.3247
54
A
1067.8660
40.9057
55
A
1073.6244
5.2034
56
A
1081.3687
0.9146
57
A
1102.5588
74.9745
58
A
1119.7166
4.8521
59
A
1134.7750
6.3709
60
A
1158.4146
10.7494
61
A
1164.8233
12.4468
62
A
1176.6521
11.2177
63
A
1184.1629
1.6037
64
A
1189.3181
8.6609
65
A
1195.7150
4.3041
66
A
1199.9444
13.1605
67
A
1224.2025
11.4120
68
A
1239.0622
29.2282
69
A
1239.7082
8.6488
70
A
1249.5736
2.6345
71
A
1267.4751
2.5427
72
A
1276.1768
5.8571
73
A
1288.3077
7.1389
74
A
1306.3127
173.4664
75
A
1318.9301
14.3718
76
A
1332.4402
4.6647
77
A
1343.4622
11.4596
78
A
1351.7307
1.3559
79
A
1355.4075
9.2521
80
A
1365.8008
3.7092
81
A
1376.5014
31.7057
82
A
1389.4175
18.4563
83
A
1395.1264
32.3293
84
A
1403.9159
8.8988
85
A
1414.1061
1.0908
86
A
1425.2985
30.9816
87
A
1466.5525
27.3128
88
A
1486.4665
3.1254
89
A
1499.7963
7.8227
90
A
1501.3733
29.8310
91
A
1502.5195
21.6256
92
A
1513.4346
3.4974
93
A
1520.7392
6.5059
94
A
1522.3455
22.6075
95
A
1525.6895
3.9350
96
A
1528.9923
3.9181
97
A
1529.3868
34.1593
98
A
1543.8189
2.2431
99
A
1551.3660
86.4675
100
A
1649.0675
59.2863
101
A
1683.8919
25.3051
102
A
1823.0287
154.1913
103
A
2950.1695
61.3720
104
A
3017.9316
15.5366
105
A
3025.6464
13.2717
106
A
3027.5823
13.1633
107
A
3034.5196
43.1800
108
A
3051.1330
5.0854
109
A
3055.6649
74.1537
110
A
3059.0563
50.8817
111
A
3060.8662
13.0874
112
A
3070.5259
67.0629
113
A
3077.4646
24.9739
114
A
3078.2322
13.7802
115
A
3086.9680
25.0433
116
A
3093.8489
33.1524
117
A
3102.0964
46.0070
118
A
3114.5546
35.5975
119
A
3122.5118
17.7236
120
A
3133.0312
23.6209
121
A
3158.6632
31.0303
122
A
3183.0486
13.7012
123
A
3210.9231
11.8610
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IF MATHEMATICALLY YOU END UP WITH THE INCORRECT ANSWER, TRY MULTIPLYING BY THE PAGE NUMBER.