WebMO Job Summary
556754: Galacto-Eq 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
-1070.83400702 Hartree
ZPE
0.319694 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-1070.495672 Hartree
Enthalpy
-1070.494728 Hartree
Free Energy
-1070.561835 Hartree
C
v
73.457 cal/mol-K
Entropy
141.239 cal/mol-K
Dipole Moment
3.4167 Debye
Server
batch (569817)
CPU time
20869.7 sec
Geometry Sequence Energies
Step
Energy
0
-1070.81666558
1
-1070.83223226
2
-1070.83365116
3
-1070.83399940
4
-1070.83400490
5
-1070.83399681
6
-1070.83400665
7
-1070.83400694
8
-1070.83400703
9
-1070.83400703
10
-1070.83400702
11
-1070.83400702
12
-1070.83400702
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.67695
0.02258062142
b
0.14514
0.00484134928
c
0.13716
0.00457516513
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
20.9535
0.7678
2
A
32.4880
0.3376
3
A
45.5085
1.2275
4
A
82.7059
0.4118
5
A
97.5347
4.8182
6
A
121.0663
1.9274
7
A
150.0882
0.6046
8
A
163.4984
4.3286
9
A
174.6749
5.2366
10
A
219.5359
2.9523
11
A
234.3705
0.9587
12
A
239.3719
2.0290
13
A
247.0311
6.6481
14
A
264.4326
2.6916
15
A
297.8958
2.5630
16
A
318.6925
5.7352
17
A
347.5690
61.7018
18
A
354.3610
7.7515
19
A
366.8878
17.1947
20
A
393.5119
4.9447
21
A
406.0735
43.7632
22
A
418.3329
25.7337
23
A
430.1286
52.3171
24
A
434.4621
14.4479
25
A
450.6861
113.9019
26
A
475.1130
10.5043
27
A
505.4120
1.0006
28
A
553.4551
22.0107
29
A
562.1192
9.8103
30
A
587.7422
22.7425
31
A
606.7850
6.9722
32
A
634.8805
14.4779
33
A
655.0446
5.7082
34
A
708.0964
3.4146
35
A
735.4359
0.9318
36
A
788.1780
5.3010
37
A
792.0809
40.5620
38
A
813.0272
57.2875
39
A
823.6805
16.3391
40
A
847.9408
51.3751
41
A
858.7641
2.7938
42
A
881.7718
7.0364
43
A
908.9963
21.8232
44
A
914.6210
8.6692
45
A
938.6730
3.7920
46
A
967.8442
1.8072
47
A
975.2231
6.2043
48
A
992.0163
24.7946
49
A
1014.2671
149.0413
50
A
1030.1767
34.9359
51
A
1044.2827
75.3845
52
A
1058.8426
36.0540
53
A
1071.3775
51.1407
54
A
1078.7522
74.9306
55
A
1102.6275
137.3418
56
A
1116.6514
288.3811
57
A
1126.2922
121.1217
58
A
1134.4353
138.4785
59
A
1144.5412
6.6008
60
A
1149.2670
24.2547
61
A
1185.0557
0.7750
62
A
1190.3853
92.5259
63
A
1207.5410
54.6112
64
A
1215.7641
68.0156
65
A
1218.4960
3.9128
66
A
1245.6175
17.5706
67
A
1250.5030
5.1472
68
A
1289.0126
37.6379
69
A
1297.6321
299.8743
70
A
1304.4356
37.1066
71
A
1317.0949
3.5730
72
A
1339.1285
9.6273
73
A
1343.9621
35.5650
74
A
1354.2693
2.7103
75
A
1364.2844
5.9853
76
A
1376.7439
48.9419
77
A
1387.1142
24.3956
78
A
1401.5590
23.9821
79
A
1413.1056
26.2699
80
A
1417.0041
52.2195
81
A
1430.4033
24.0534
82
A
1435.8600
69.5047
83
A
1442.8543
83.5572
84
A
1457.2405
34.1285
85
A
1461.4203
13.4686
86
A
1476.2275
15.5314
87
A
1500.0824
8.1493
88
A
1512.1337
5.0875
89
A
1521.0833
5.4496
90
A
1534.6660
37.2361
91
A
1570.4305
61.8808
92
A
1639.0749
17.5857
93
A
1678.7559
100.6692
94
A
2946.2476
47.6378
95
A
2988.0669
10.2785
96
A
2997.0992
74.5966
97
A
3025.7656
59.2470
98
A
3035.3843
60.7615
99
A
3075.1370
45.3984
100
A
3079.5162
16.1228
101
A
3084.9566
42.7026
102
A
3107.4513
29.4727
103
A
3132.1168
21.9056
104
A
3158.1322
27.6679
105
A
3181.3276
13.6457
106
A
3208.4656
5.1788
107
A
3223.4677
6.6916
108
A
3227.6852
11.3913
109
A
3706.4488
38.9173
110
A
3715.1473
26.2020
111
A
3747.6799
36.2181
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
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