WebMO Job Summary
556755: Manno di Stereo1 C23H26O8, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
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
-1493.82052211 Hartree
ZPE
0.468828 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-1493.324344 Hartree
Enthalpy
-1493.323399 Hartree
Free Energy
-1493.413345 Hartree
C
v
105.451 cal/mol-K
Entropy
189.306 cal/mol-K
Dipole Moment
1.9542 Debye
Server
batch (569818)
CPU time
46359.4 sec
Geometry Sequence Energies
Step
Energy
0
-1493.80343480
1
-1493.81877112
2
-1493.82017491
3
-1493.82051342
4
-1493.82052066
5
-1493.82052130
6
-1493.82052163
7
-1493.82052193
8
-1493.82052206
9
-1493.82052211
10
-1493.82052211
11
-1493.82052211
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.21749
0.00725468551
b
0.05914
0.00197269806
c
0.04928
0.00164380386
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
12.8109
0.5051
2
A
17.0909
0.5883
3
A
24.3604
0.4668
4
A
25.3396
0.1788
5
A
32.0666
0.2118
6
A
48.1301
0.1943
7
A
71.7004
1.5803
8
A
77.4168
0.3127
9
A
85.1367
0.4497
10
A
98.0127
4.4832
11
A
109.1479
0.6122
12
A
126.0981
2.9139
13
A
133.1811
0.6560
14
A
154.2965
0.8366
15
A
165.8853
0.1511
16
A
180.9256
0.8205
17
A
196.3663
7.4183
18
A
206.3664
4.4369
19
A
210.4917
0.9235
20
A
242.4279
0.1954
21
A
253.6136
1.1078
22
A
273.6438
0.3054
23
A
281.6884
6.7606
24
A
286.3198
4.0569
25
A
313.2592
3.2131
26
A
325.1791
1.7517
27
A
327.9150
3.9468
28
A
342.8026
4.0330
29
A
369.8321
10.8748
30
A
397.4614
1.4759
31
A
414.6286
2.6087
32
A
426.2617
0.0369
33
A
427.6724
2.2903
34
A
437.7929
2.5178
35
A
464.8590
1.3929
36
A
472.8668
4.1296
37
A
499.9856
6.0865
38
A
507.9683
2.8968
39
A
511.4959
2.7246
40
A
530.3058
6.6506
41
A
536.2063
6.0804
42
A
572.1588
5.3326
43
A
598.8960
20.4695
44
A
614.3428
12.5031
45
A
641.4351
9.5583
46
A
649.2897
6.8613
47
A
651.2108
11.0624
48
A
673.2204
2.4011
49
A
708.9444
1.7604
50
A
734.2989
2.2859
51
A
747.0971
18.2364
52
A
757.4791
4.8226
53
A
793.2121
11.5248
54
A
802.9210
1.9657
55
A
821.8120
11.5146
56
A
826.9577
21.3587
57
A
829.7499
4.3118
58
A
843.2549
23.1996
59
A
848.1478
67.8763
60
A
890.3083
14.3935
61
A
893.4194
38.4145
62
A
907.7322
9.7327
63
A
934.3915
29.7357
64
A
937.7468
11.9599
65
A
952.8862
9.2274
66
A
960.4553
1.6256
67
A
973.1630
24.5567
68
A
975.6346
16.0174
69
A
980.6830
19.8037
70
A
989.5502
38.1175
71
A
1008.7045
63.8581
72
A
1023.1336
68.1023
73
A
1029.7256
60.5317
74
A
1032.8363
20.7566
75
A
1035.8675
16.2826
76
A
1044.4014
65.5757
77
A
1074.1154
127.7720
78
A
1078.8627
88.9490
79
A
1079.5688
56.0901
80
A
1083.0458
19.0697
81
A
1121.7377
90.1972
82
A
1122.6861
533.0670
83
A
1135.6627
223.2028
84
A
1142.7430
9.0590
85
A
1145.1999
5.8268
86
A
1147.0482
120.5049
87
A
1163.3373
81.5961
88
A
1168.4040
160.1123
89
A
1179.1887
28.6155
90
A
1185.1108
0.6876
91
A
1185.4195
0.7228
92
A
1189.3796
1.0052
93
A
1204.8861
90.4593
94
A
1208.1089
29.8496
95
A
1217.6262
12.0669
96
A
1218.6999
7.9300
97
A
1227.7671
28.6547
98
A
1243.8317
83.7000
99
A
1245.9054
21.5169
100
A
1248.6217
3.6382
101
A
1293.2665
41.5571
102
A
1295.8237
364.4487
103
A
1298.0067
177.8280
104
A
1305.4879
35.9015
105
A
1317.2385
8.2889
106
A
1332.9191
19.0559
107
A
1340.4384
17.4445
108
A
1343.7312
36.8602
109
A
1346.3453
9.6538
110
A
1349.8269
3.2915
111
A
1361.6580
0.4495
112
A
1365.1775
22.1079
113
A
1378.9366
89.5372
114
A
1387.2455
27.6577
115
A
1393.2150
38.8516
116
A
1409.0491
11.3229
117
A
1415.0522
17.1640
118
A
1424.2958
5.7481
119
A
1427.9184
119.1313
120
A
1429.2449
12.5927
121
A
1450.9799
38.3673
122
A
1462.1618
1.9672
123
A
1476.6040
17.1050
124
A
1498.8227
1.3455
125
A
1499.6865
15.6482
126
A
1500.2592
8.2282
127
A
1513.6487
2.9963
128
A
1520.8590
5.2808
129
A
1521.0397
5.2638
130
A
1532.2839
3.1381
131
A
1534.8543
48.8811
132
A
1535.1081
31.3272
133
A
1540.0947
6.6655
134
A
1564.2789
84.1298
135
A
1570.8155
62.5986
136
A
1633.9240
9.6242
137
A
1639.7722
16.8633
138
A
1673.1475
86.3107
139
A
1679.2428
97.6286
140
A
2957.7111
43.6329
141
A
3000.6961
14.9886
142
A
3008.8345
48.1858
143
A
3019.6525
59.0497
144
A
3023.9747
62.6655
145
A
3024.8618
58.0959
146
A
3051.3196
44.7291
147
A
3053.1857
42.4114
148
A
3058.4009
27.0045
149
A
3060.2988
28.5128
150
A
3082.3742
44.0636
151
A
3083.6103
43.2812
152
A
3092.9339
37.2568
153
A
3103.9527
18.2674
154
A
3123.6786
33.9227
155
A
3153.4389
23.7909
156
A
3156.0112
29.4732
157
A
3156.6990
29.4869
158
A
3182.5103
13.7125
159
A
3199.3770
7.5954
160
A
3207.1595
6.8030
161
A
3207.8511
4.7296
162
A
3222.5073
9.0029
163
A
3224.4032
15.5856
164
A
3225.5930
3.2815
165
A
3226.9754
11.8510
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
AND HERE I AM, FOR ALL MY LORE, THE WRETCHED FOOL I WAS BEFORE. CALLED MASTER OF ARTS, AND DOCTOR TO BOOT, FOR TEN YEARS ALMOST I CONFUTE AND UP AND DOWN, WHEREVER IT GOES I DRAG MY STUDENTS BY THE NOSE -- AND SEE THAT FOR ALL OUR SCIENCE AND ART WE CAN KNOW NOTHING. IT BURNS MY HEART. -- FAUST