WebMO Job Summary
556756: Manno di Stereo2 C23H26O8, 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
23
H
26
O
8
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-1493.82034897 Hartree
ZPE
0.468751 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-1493.324243 Hartree
Enthalpy
-1493.323298 Hartree
Free Energy
-1493.413816 Hartree
C
v
105.500 cal/mol-K
Entropy
190.510 cal/mol-K
Dipole Moment
1.7954 Debye
Server
batch (569819)
CPU time
58925.5 sec
Geometry Sequence Energies
Step
Energy
0
-1493.80316897
1
-1493.81858003
2
-1493.81998387
3
-1493.82031999
4
-1493.82032901
5
-1493.82033057
6
-1493.82033251
7
-1493.82033833
8
-1493.82034159
9
-1493.82034513
10
-1493.82034724
11
-1493.82034766
12
-1493.82034814
13
-1493.82034864
14
-1493.82034890
15
-1493.82034897
16
-1493.82034897
17
-1493.82034897
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.14684
0.00489805517
b
0.08677
0.00289433565
c
0.05955
0.00198637419
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
8.9266
0.0230
2
A
13.5109
0.4881
3
A
17.6699
0.5359
4
A
21.8547
0.2665
5
A
40.2890
0.2785
6
A
42.5342
0.2452
7
A
75.1301
0.7386
8
A
81.2782
2.0273
9
A
92.0478
2.2914
10
A
98.3413
1.7298
11
A
114.6873
0.8375
12
A
124.4022
2.6851
13
A
135.3897
0.7786
14
A
161.8123
0.2121
15
A
173.5155
2.9721
16
A
190.2000
4.7496
17
A
199.9994
4.8575
18
A
209.8202
0.9762
19
A
217.0715
1.6208
20
A
239.3822
1.4908
21
A
249.5678
0.1382
22
A
264.4764
2.3408
23
A
280.3684
4.5714
24
A
283.2494
4.5115
25
A
307.2749
0.9670
26
A
319.5410
4.0772
27
A
328.2808
1.7302
28
A
343.3238
5.3639
29
A
353.8436
6.3036
30
A
400.1901
3.2146
31
A
410.8373
3.2649
32
A
424.9189
0.6247
33
A
428.4479
1.5774
34
A
449.3373
1.6515
35
A
460.0493
2.4774
36
A
467.7604
3.7478
37
A
489.4971
8.3577
38
A
502.6812
7.2084
39
A
510.3525
0.7699
40
A
528.8542
7.2953
41
A
534.1964
8.0511
42
A
571.9901
5.8066
43
A
598.2328
17.8005
44
A
612.8075
9.9225
45
A
640.2068
8.7527
46
A
648.3352
3.1751
47
A
649.9961
9.7288
48
A
673.3632
1.1168
49
A
710.6234
2.4006
50
A
733.6639
2.9240
51
A
743.5938
6.2157
52
A
760.3801
12.1120
53
A
789.0328
12.5022
54
A
801.1137
4.5844
55
A
820.6109
5.0591
56
A
824.9989
8.7302
57
A
832.2045
7.4252
58
A
841.0874
33.4672
59
A
848.1203
82.7767
60
A
884.5650
8.4140
61
A
892.4477
18.1922
62
A
911.1119
17.6032
63
A
933.9519
25.5866
64
A
937.2492
8.9471
65
A
960.6781
1.9441
66
A
961.5750
0.3596
67
A
968.8066
8.9520
68
A
980.9747
26.4507
69
A
986.4393
38.7721
70
A
989.8245
36.2342
71
A
1009.8513
31.8564
72
A
1021.3536
47.6487
73
A
1028.5971
69.7822
74
A
1033.4064
11.6755
75
A
1036.3233
19.6831
76
A
1049.7962
89.3480
77
A
1074.0849
51.8883
78
A
1078.8373
24.3117
79
A
1079.6136
97.8774
80
A
1086.3471
65.6740
81
A
1118.5704
388.9126
82
A
1123.4363
58.6592
83
A
1131.0433
419.1162
84
A
1144.7172
17.3204
85
A
1146.4040
31.5467
86
A
1148.5743
112.3141
87
A
1162.7145
45.4022
88
A
1167.6806
117.1602
89
A
1181.2320
36.9713
90
A
1185.3251
0.6853
91
A
1185.3432
0.7265
92
A
1189.2000
1.0286
93
A
1205.1720
61.2848
94
A
1207.8968
32.2072
95
A
1218.5541
4.5509
96
A
1218.6827
11.5294
97
A
1227.9217
31.4557
98
A
1246.3368
18.3191
99
A
1249.3780
19.1095
100
A
1250.1142
45.2653
101
A
1294.1487
19.6383
102
A
1296.7268
181.1461
103
A
1297.8232
362.6498
104
A
1314.6246
6.8949
105
A
1326.1213
5.6601
106
A
1330.9116
18.8560
107
A
1340.2336
17.0608
108
A
1341.7984
24.3157
109
A
1347.5185
7.5265
110
A
1353.5456
64.4018
111
A
1360.4565
2.8841
112
A
1365.2274
20.6897
113
A
1381.4412
35.2945
114
A
1391.7262
6.1939
115
A
1407.4347
21.7791
116
A
1412.8639
4.5280
117
A
1423.1093
41.3373
118
A
1426.0932
61.2288
119
A
1429.7138
24.5956
120
A
1430.6078
104.6565
121
A
1451.7283
43.7307
122
A
1466.1837
13.8569
123
A
1476.8193
17.2110
124
A
1498.7960
0.9903
125
A
1499.9310
12.8098
126
A
1500.1110
8.2875
127
A
1513.6823
3.2694
128
A
1520.8757
5.1913
129
A
1520.9358
5.4072
130
A
1532.2339
3.5136
131
A
1534.9787
29.1204
132
A
1535.1309
45.1649
133
A
1540.1889
6.9343
134
A
1567.5294
72.1643
135
A
1570.7542
64.2780
136
A
1636.3731
24.3257
137
A
1639.6603
17.3318
138
A
1676.3700
74.0311
139
A
1679.2784
99.4666
140
A
2958.0366
42.0022
141
A
2974.7823
93.5554
142
A
3004.1102
25.6382
143
A
3016.3510
29.9337
144
A
3020.1798
65.6104
145
A
3024.5370
10.9346
146
A
3024.6378
98.3040
147
A
3035.3576
37.4322
148
A
3053.4529
51.4917
149
A
3056.3710
26.9159
150
A
3083.0764
37.4510
151
A
3083.2828
49.3676
152
A
3093.6095
35.4896
153
A
3106.5854
27.8910
154
A
3124.2499
34.6431
155
A
3153.3506
26.3054
156
A
3156.2888
30.2701
157
A
3156.8613
28.9502
158
A
3181.4418
14.6548
159
A
3190.5548
8.8108
160
A
3207.3876
6.5963
161
A
3215.1323
9.5971
162
A
3216.2194
6.0325
163
A
3222.7461
8.9493
164
A
3226.5069
10.9595
165
A
3229.6802
6.9415
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IF OTHER PEOPLE ARE GOING TO TALK, CONVERSATION IS SIMPLY IMPOSSIBLE. -- WHISTLER'S PRINCIPLE