WebMO Job Summary
385255: C18H21O4N oxycodone, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
18
H
21
NO
4
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-1054.15219783 Hartree
ZPE
0.369311 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-1053.763918 Hartree
Enthalpy
-1053.762974 Hartree
Free Energy
-1053.828037 Hartree
C
v
78.440 cal/mol-K
Entropy
136.937 cal/mol-K
Dipole Moment
4.4787 Debye
Server
batch (396440)
CPU time
30968 sec
Geometry Sequence Energies
Step
Energy
0
-1054.11947152
1
-1054.14676421
2
-1054.14908800
3
-1054.14935188
4
-1054.14942929
5
-1054.14955249
6
-1054.14969209
7
-1054.08834183
8
-1054.14995073
9
-1054.15016242
10
-1054.15004727
11
-1054.15024106
12
-1054.15009728
13
-1054.15036375
14
-1054.15037480
15
-1054.15044185
16
-1054.15070185
17
-1054.15125043
18
-1054.15155976
19
-1054.15185816
20
-1054.15215217
21
-1054.15218725
22
-1054.15219390
23
-1054.15219680
24
-1054.15219772
25
-1054.15219782
26
-1054.15219783
27
-1054.15219783
28
-1054.15219783
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.42726
0.01425185953
b
0.24831
0.00828273005
c
0.19707
0.00657354762
Partial Charges
Atom
Symbol
Charge
1
C
-0.341397
2
C
0.158537
3
C
-0.214855
4
C
-0.204229
5
C
0.328148
6
C
0.317120
7
C
-0.000074
8
C
-0.014075
9
C
0.266798
10
C
0.011036
11
H
0.095578
12
N
-0.394016
13
C
-0.100859
14
C
-0.277121
15
H
0.158601
16
H
0.143429
17
H
0.132570
18
H
0.127760
19
C
-0.296037
20
H
0.151982
21
H
0.114921
22
H
0.147165
23
C
-0.307251
24
C
-0.349820
25
C
0.448044
26
C
0.008381
27
H
0.168865
28
O
-0.523535
29
O
-0.426675
30
H
0.172568
31
H
0.165214
32
H
0.167187
33
H
0.130575
34
O
-0.653811
35
H
0.389686
36
O
-0.502324
37
C
-0.213478
38
H
0.148417
39
H
0.151237
40
H
0.171938
41
H
0.130315
42
H
0.118035
43
H
0.142981
44
H
0.152466
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
49.2937
2.5889
2
A
57.5882
2.9444
3
A
81.7441
0.9622
4
A
97.6991
0.6771
5
A
125.6026
1.8517
6
A
165.6195
0.1779
7
A
184.0770
2.0781
8
A
190.6313
0.4706
9
A
204.7126
0.6958
10
A
233.0289
0.2292
11
A
246.5783
0.9597
12
A
250.0884
0.8572
13
A
273.1152
12.7456
14
A
291.7258
16.9526
15
A
296.8543
9.7883
16
A
306.6040
50.4772
17
A
315.0565
1.7291
18
A
326.8060
18.3220
19
A
345.9956
6.7506
20
A
353.3321
6.5558
21
A
374.6587
6.0292
22
A
389.4205
1.5229
23
A
402.0822
0.8583
24
A
421.6906
3.3605
25
A
441.4575
4.6400
26
A
470.8915
0.5564
27
A
479.8125
3.9635
28
A
526.1636
4.9849
29
A
551.0888
3.5449
30
A
566.6804
1.0160
31
A
577.6218
5.9489
32
A
597.3948
8.5316
33
A
611.6740
3.3419
34
A
629.2462
2.1974
35
A
639.6358
5.7204
36
A
659.7586
10.6386
37
A
695.9906
6.0531
38
A
707.6336
1.8643
39
A
738.1205
3.7562
40
A
775.6614
12.7687
41
A
788.8642
10.9002
42
A
805.8518
17.9361
43
A
837.6120
2.7639
44
A
851.4157
8.8593
45
A
883.4698
23.0062
46
A
896.6414
21.6539
47
A
908.5147
1.8177
48
A
936.6616
47.1859
49
A
957.8984
12.0389
50
A
973.0566
9.9364
51
A
981.0314
1.6130
52
A
1006.6280
6.0860
53
A
1009.4328
11.0375
54
A
1024.1880
13.2610
55
A
1047.1114
9.0648
56
A
1057.0389
65.1389
57
A
1075.5735
26.5032
58
A
1092.4706
17.5884
59
A
1102.3488
23.6867
60
A
1106.8004
24.6099
61
A
1133.6238
9.1705
62
A
1145.3282
60.6511
63
A
1157.2496
38.3305
64
A
1163.1482
15.4953
65
A
1175.1634
5.8613
66
A
1185.3372
0.8607
67
A
1195.2502
42.7246
68
A
1196.7725
1.9817
69
A
1213.1384
25.3753
70
A
1216.3941
8.0459
71
A
1222.0932
31.5132
72
A
1231.7848
125.1028
73
A
1253.1102
15.2427
74
A
1258.0578
7.3320
75
A
1267.0682
6.2804
76
A
1278.9511
18.0310
77
A
1308.1646
35.8754
78
A
1315.2339
48.9021
79
A
1325.5071
120.9882
80
A
1335.4971
58.9631
81
A
1344.6682
17.2824
82
A
1353.2067
11.1880
83
A
1371.5418
19.2586
84
A
1373.9465
6.2916
85
A
1379.4043
15.3598
86
A
1386.3484
2.9404
87
A
1394.0041
22.6362
88
A
1425.7114
9.4040
89
A
1433.5821
20.9525
90
A
1476.3513
28.5481
91
A
1488.1651
0.1793
92
A
1493.9470
10.0878
93
A
1498.4008
21.7981
94
A
1510.6732
10.8404
95
A
1512.9253
7.0703
96
A
1519.5406
11.8006
97
A
1520.9775
5.1081
98
A
1522.2951
3.3394
99
A
1532.5279
4.5802
100
A
1534.6711
47.1440
101
A
1552.0456
0.5486
102
A
1559.8131
104.5605
103
A
1645.7500
16.9069
104
A
1682.7703
42.4763
105
A
1830.2260
156.6239
106
A
2921.1166
83.9662
107
A
2936.3899
99.8747
108
A
2993.1515
85.4666
109
A
3022.1185
69.9922
110
A
3024.4552
32.8182
111
A
3040.7029
43.0117
112
A
3052.4736
31.7525
113
A
3058.8373
8.2767
114
A
3068.4907
33.5458
115
A
3069.8987
28.6342
116
A
3078.5011
36.6296
117
A
3079.7171
45.1976
118
A
3093.6049
18.4832
119
A
3113.0898
30.0027
120
A
3113.9234
17.9412
121
A
3115.4407
29.2431
122
A
3129.8640
13.9096
123
A
3158.5463
26.2539
124
A
3181.9516
14.5162
125
A
3220.9953
15.2715
126
A
3719.8871
10.2834
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
A politician is a person who can make waves and then make you think he's the only one who can save the ship. -- Ivern Ball