WebMO Job Summary
556757: Galacto-Ax C14H18O7, 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
14
H
18
O
7
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-1070.83180078 Hartree
ZPE
0.320374 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-1070.492947 Hartree
Enthalpy
-1070.492003 Hartree
Free Energy
-1070.557856 Hartree
C
v
73.305 cal/mol-K
Entropy
138.600 cal/mol-K
Dipole Moment
4.7983 Debye
Server
batch (569820)
CPU time
19681.1 sec
Geometry Sequence Energies
Step
Energy
0
-1070.81453059
1
-1070.83003361
2
-1070.83145318
3
-1070.83179306
4
-1070.83179895
5
-1070.83179175
6
-1070.83180043
7
-1070.83180078
8
-1070.83180078
9
-1070.83180078
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.77712
0.02592193297
b
0.15020
0.00501013271
c
0.13673
0.00456082187
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
34.6558
0.6100
2
A
49.5603
0.8991
3
A
58.6218
0.3746
4
A
77.8412
0.8993
5
A
95.6043
2.0155
6
A
111.1441
4.5621
7
A
156.9822
1.1017
8
A
166.4813
3.6828
9
A
175.9914
3.2728
10
A
192.2178
5.5328
11
A
243.1427
3.2967
12
A
245.4385
3.5985
13
A
270.5923
7.2126
14
A
294.7651
0.9926
15
A
307.5551
1.0414
16
A
325.8180
17.6433
17
A
345.1178
59.0279
18
A
347.2052
4.6144
19
A
361.3581
25.1982
20
A
385.2689
4.7777
21
A
411.6420
67.6252
22
A
417.7248
110.9529
23
A
432.1887
1.9405
24
A
447.8301
146.4982
25
A
465.1165
3.8339
26
A
499.8267
1.0652
27
A
506.4723
15.0305
28
A
530.6528
6.6071
29
A
552.5660
13.8086
30
A
583.9339
32.4295
31
A
613.4549
26.8425
32
A
648.3918
3.2224
33
A
655.8429
7.5223
34
A
709.9563
0.2334
35
A
724.6413
1.2232
36
A
779.8186
38.2145
37
A
796.2988
10.2604
38
A
817.4757
60.8017
39
A
829.2804
13.9356
40
A
836.7431
4.9148
41
A
854.9532
25.1944
42
A
871.6930
23.8222
43
A
905.3378
15.5666
44
A
911.8501
16.3697
45
A
958.6141
5.6304
46
A
971.0552
7.4001
47
A
979.9854
5.4863
48
A
993.0385
8.8016
49
A
1025.7149
55.0337
50
A
1032.5131
9.5252
51
A
1049.5247
38.0889
52
A
1061.6765
116.2796
53
A
1073.7300
47.1029
54
A
1078.3521
70.6001
55
A
1102.5841
114.0070
56
A
1116.4381
355.2431
57
A
1128.2249
14.3183
58
A
1136.8625
183.4011
59
A
1144.3527
37.6237
60
A
1147.1106
38.0137
61
A
1184.9318
0.7742
62
A
1187.3374
46.6503
63
A
1203.2675
95.3554
64
A
1212.2890
43.1252
65
A
1217.7180
11.8735
66
A
1236.8581
94.7151
67
A
1248.2606
2.7810
68
A
1298.2354
93.6493
69
A
1299.8631
180.5872
70
A
1310.8921
32.9304
71
A
1319.5150
1.4379
72
A
1336.5694
4.1069
73
A
1342.9029
19.6577
74
A
1353.4742
70.6853
75
A
1367.0923
6.1459
76
A
1368.6346
69.6831
77
A
1385.7394
3.9377
78
A
1392.6201
23.6723
79
A
1403.6176
11.1673
80
A
1414.5237
24.0250
81
A
1421.2756
10.6436
82
A
1431.1424
15.2121
83
A
1435.4382
56.7902
84
A
1456.9388
26.0734
85
A
1459.4044
17.1743
86
A
1463.6162
1.5810
87
A
1499.7192
16.4529
88
A
1514.0070
2.7385
89
A
1521.1149
5.5518
90
A
1534.3841
42.2520
91
A
1563.4216
82.6567
92
A
1631.8802
11.9973
93
A
1672.3796
87.7108
94
A
3025.4371
62.9395
95
A
3025.6601
1.0992
96
A
3032.2273
11.3460
97
A
3045.3105
74.1314
98
A
3075.0697
51.2405
99
A
3084.2946
7.4057
100
A
3084.4904
45.9092
101
A
3088.9774
29.5123
102
A
3104.4738
31.5565
103
A
3132.0352
24.7587
104
A
3158.2499
27.1094
105
A
3202.8140
7.3380
106
A
3204.8804
1.6820
107
A
3219.0992
6.8381
108
A
3225.7771
11.9645
109
A
3715.2282
34.5830
110
A
3718.1958
17.0066
111
A
3747.6739
35.6236
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
SIC AS THE CAWSE OF EWERY THING IS, SIC WILBE THE EFFECT. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828.