WebMO Job Summary
254262: C15H21O2N demerol, 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
15
H
21
NO
2
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-789.45226818 Hartree
ZPE
0.340534 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-789.094605 Hartree
Enthalpy
-789.093661 Hartree
Free Energy
-789.157056 Hartree
C
v
66.446 cal/mol-K
Entropy
133.427 cal/mol-K
Dipole Moment
1.6216 Debye
Server
batch (259609)
CPU time
17129.5 sec
Geometry Sequence Energies
Step
Energy
0
-789.424062875
1
-789.448093621
2
-789.449217066
3
-789.448692824
4
-789.449405891
5
-789.449607683
6
-789.449708052
7
-789.447618209
8
-789.450184117
9
-789.450293603
10
-789.448656117
11
-789.451077984
12
-789.451794397
13
-789.452114574
14
-789.452194536
15
-789.452238523
16
-789.452262612
17
-789.452267423
18
-789.452268001
19
-789.452268240
20
-789.452268180
21
-789.452268180
22
-789.452268180
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.55420
0.01848612216
b
0.32722
0.01091488432
c
0.25200
0.00840581520
Partial Charges
Atom
Symbol
Charge
1
C
-0.290076
2
C
-0.091837
3
C
-0.260602
4
C
-0.133987
5
N
-0.378851
6
C
-0.129172
7
H
0.136748
8
H
0.112574
9
C
-0.289552
10
H
0.147590
11
H
0.145389
12
H
0.116895
13
H
0.128767
14
H
0.136564
15
H
0.146496
16
H
0.156235
17
C
0.656830
18
O
-0.500117
19
O
-0.471633
20
C
-0.047171
21
C
-0.461564
22
H
0.177240
23
H
0.149059
24
H
0.161438
25
H
0.170387
26
H
0.151966
27
C
0.141986
28
C
-0.183875
29
C
-0.135686
30
C
-0.125504
31
C
-0.133594
32
C
-0.181931
33
H
0.152912
34
H
0.130379
35
H
0.128387
36
H
0.128728
37
H
0.131874
38
H
0.149310
39
H
0.157397
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
36.9489
0.8002
2
A
40.0001
0.0583
3
A
54.1804
0.0764
4
A
65.3273
0.2809
5
A
96.3643
0.8380
6
A
112.5572
0.8356
7
A
145.0742
2.1811
8
A
151.0989
0.3711
9
A
192.5010
0.3173
10
A
214.2395
1.3016
11
A
244.6086
1.9097
12
A
255.9869
0.6796
13
A
268.5643
0.3085
14
A
280.8492
1.2572
15
A
320.9513
2.1500
16
A
333.2806
2.4286
17
A
360.8880
3.9995
18
A
373.5484
12.1983
19
A
399.9686
1.1446
20
A
416.9497
0.0689
21
A
433.7146
3.3046
22
A
471.0518
2.2348
23
A
518.4691
1.6246
24
A
521.8665
5.4952
25
A
548.3835
6.8192
26
A
590.0636
2.5958
27
A
635.9002
0.0514
28
A
657.3098
7.2979
29
A
715.3568
23.3663
30
A
739.8269
11.2149
31
A
770.0041
11.3428
32
A
783.7125
11.4428
33
A
796.1342
1.9600
34
A
833.2592
0.1791
35
A
838.8145
0.4608
36
A
862.5320
0.2380
37
A
877.2445
9.5545
38
A
920.1133
3.6756
39
A
927.2847
1.1297
40
A
957.0868
4.9899
41
A
958.8351
1.2366
42
A
974.1380
0.4672
43
A
997.3854
0.7624
44
A
1015.7951
16.1674
45
A
1018.3265
2.5839
46
A
1043.5104
13.6946
47
A
1053.9660
14.1301
48
A
1062.1043
9.2290
49
A
1074.0255
18.8259
50
A
1095.3611
9.1479
51
A
1113.7874
3.2144
52
A
1127.9808
1.9274
53
A
1132.1772
61.5332
54
A
1158.5923
56.4807
55
A
1174.4326
25.7101
56
A
1182.2189
97.8459
57
A
1194.9637
0.2098
58
A
1207.8947
0.7447
59
A
1218.8616
61.5408
60
A
1220.4508
5.3270
61
A
1228.8489
0.9643
62
A
1238.7511
148.6148
63
A
1255.7976
57.8064
64
A
1325.6112
45.4360
65
A
1331.4331
33.4122
66
A
1343.0387
11.0317
67
A
1345.1148
6.7569
68
A
1351.6776
5.3295
69
A
1366.9020
2.5560
70
A
1381.1045
1.6631
71
A
1399.7551
3.2462
72
A
1404.0378
0.2863
73
A
1419.1160
2.5288
74
A
1435.0371
39.4383
75
A
1443.3297
11.0969
76
A
1484.2118
0.0818
77
A
1493.8016
8.0228
78
A
1495.8765
1.9835
79
A
1513.5434
9.4731
80
A
1515.4280
10.3557
81
A
1515.6513
16.8874
82
A
1519.0054
6.7019
83
A
1526.0438
2.4670
84
A
1535.2950
9.3802
85
A
1538.0217
1.7767
86
A
1545.5226
7.5827
87
A
1546.9987
16.9281
88
A
1640.2352
1.9018
89
A
1661.6692
7.5093
90
A
1793.8546
147.0693
91
A
2905.5163
52.4535
92
A
2930.6117
64.0797
93
A
2944.9423
106.7256
94
A
3060.8402
11.0721
95
A
3061.4144
16.5720
96
A
3064.2987
18.2409
97
A
3071.4425
32.6134
98
A
3073.0331
54.6538
99
A
3078.8744
57.5685
100
A
3094.0991
28.0172
101
A
3115.9151
31.8101
102
A
3124.8056
19.2766
103
A
3128.1153
24.7826
104
A
3132.3449
12.8213
105
A
3139.2221
7.6780
106
A
3158.9341
25.3180
107
A
3180.7074
0.4955
108
A
3189.9830
14.8691
109
A
3203.3069
31.8796
110
A
3212.0817
14.0430
111
A
3224.9942
10.0100
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THIS CURIOUS WORLD WHICH WE INHABIT IS MORE WONDERFUL THAN IT IS CONVENIENT; MORE BEAUTIFUL THAN IT IS USEFUL; IT IS MORE TO BE ADMIRED THAN IT IS TO BE USED. -- THOREAU