WebMO Job Summary
388575: C12H24O6 [18]-crown-6, 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
12
H
24
O
6
Symmetry
C3V
Basis
6-31G(d)
RB3LYP Energy
-922.976955384 Hartree
ZPE
0.370040 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-922.587265 Hartree
Enthalpy
-922.586321 Hartree
Free Energy
-922.655503 Hartree
C
v
70.590 cal/mol-K
Entropy
145.606 cal/mol-K
Dipole Moment
0.0051 Debye
Server
batch (399760)
CPU time
1583.2 sec
Geometry Sequence Energies
Step
Energy
0
-922.965923404
1
-922.975193519
2
-922.976635177
3
-922.976923986
4
-922.976947961
5
-922.976953800
6
-922.976955164
7
-922.976955384
8
-922.976955384
9
-922.976955384
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.31653
0.01055830431
b
0.31653
0.01055830431
c
0.16258
0.00542308506
Partial Charges
Atom
Symbol
Charge
1
C
-0.015506
2
O
-0.457036
3
C
-0.015506
4
C
-0.015511
5
O
-0.457025
6
C
-0.015511
7
C
-0.015506
8
O
-0.457036
9
C
-0.015506
10
C
-0.015511
11
O
-0.457025
12
C
-0.015511
13
C
-0.015506
14
O
-0.457036
15
C
-0.015506
16
C
-0.015511
17
O
-0.457025
18
C
-0.015511
19
H
0.134413
20
H
0.109599
21
H
0.134413
22
H
0.109599
23
H
0.109615
24
H
0.134420
25
H
0.109615
26
H
0.134420
27
H
0.134413
28
H
0.109599
29
H
0.134413
30
H
0.109599
31
H
0.109615
32
H
0.134420
33
H
0.109615
34
H
0.134420
35
H
0.134413
36
H
0.109599
37
H
0.134413
38
H
0.109599
39
H
0.109615
40
H
0.134420
41
H
0.109615
42
H
0.134420
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
E
35.7899
0.0052
2
E
35.7985
0.0052
3
E
54.5232
0.0000
4
E
54.5238
0.0000
5
A2
69.4762
0.0000
6
A1
91.0030
18.0551
7
E
125.6500
0.0000
8
E
125.6521
0.0000
9
A2
134.9109
0.0000
10
E
147.6720
6.5471
11
E
147.6739
6.5451
12
A1
153.5570
0.0002
13
A1
197.8484
0.0006
14
A1
207.5199
4.2015
15
E
221.2574
2.7849
16
E
221.2587
2.7841
17
E
233.9879
0.0001
18
E
233.9889
0.0001
19
A1
265.3691
0.0000
20
E
313.5738
0.0687
21
E
313.5739
0.0688
22
E
363.0342
0.0000
23
E
363.0344
0.0000
24
A2
365.8256
0.0000
25
A2
521.3670
0.0000
26
E
521.8743
6.7080
27
E
521.8743
6.7082
28
E
557.9371
0.0002
29
E
557.9372
0.0002
30
A1
599.2548
0.4045
31
E
859.1633
0.0617
32
E
859.1643
0.0618
33
E
862.1396
20.3810
34
E
862.1407
20.3805
35
A1
873.0865
41.9670
36
A1
881.8220
0.0000
37
A2
933.6511
0.0000
38
A2
965.0912
0.0000
39
E
965.7538
0.0001
40
E
965.7541
0.0001
41
E
985.4372
81.7501
42
E
985.4373
81.7438
43
E
1085.5366
37.7525
44
E
1085.5372
37.7506
45
A1
1089.5648
0.0001
46
E
1109.8759
0.0070
47
E
1109.8760
0.0069
48
A2
1114.5011
0.0000
49
E
1142.6902
0.0026
50
E
1142.6908
0.0026
51
A1
1145.0421
25.7673
52
A2
1156.0849
0.0000
53
E
1171.4995
80.8795
54
E
1171.4998
80.8969
55
E
1177.4512
454.6527
56
E
1177.4515
454.6463
57
A1
1190.1844
0.0005
58
E
1193.0981
0.0005
59
E
1193.0983
0.0005
60
A2
1195.4684
0.0000
61
A2
1259.6725
0.0000
62
E
1268.5195
13.8244
63
E
1268.5198
13.8229
64
E
1279.4500
0.0015
65
E
1279.4503
0.0015
66
A1
1283.6598
49.0303
67
A2
1311.5480
0.0000
68
E
1315.7728
0.0027
69
E
1315.7730
0.0027
70
E
1323.0587
27.3483
71
E
1323.0589
27.3487
72
A1
1326.5529
0.0003
73
A2
1387.4889
0.0000
74
E
1400.4894
208.9687
75
E
1400.4894
208.9618
76
E
1415.7888
0.0706
77
E
1415.7888
0.0705
78
A2
1425.8880
0.0000
79
A1
1443.4809
1.2243
80
E
1459.0378
0.0005
81
E
1459.0379
0.0005
82
E
1481.6406
5.1255
83
E
1481.6406
5.1247
84
A1
1492.1576
0.0000
85
A2
1519.9134
0.0000
86
E
1521.4051
47.0180
87
E
1521.4051
47.0152
88
E
1522.8463
2.6108
89
E
1522.8464
2.6108
90
A2
1523.1416
0.0000
91
E
1549.2043
0.0411
92
E
1549.2043
0.0412
93
A1
1549.8219
3.1770
94
E
1550.0095
0.5855
95
E
1550.0095
0.5849
96
A1
1551.0052
0.1019
97
A2
2952.1010
0.0000
98
E
2953.4531
0.1978
99
E
2953.4531
0.1986
100
E
2956.9185
0.1055
101
E
2956.9185
0.1056
102
A1
2959.7395
1.9683
103
A2
2967.5891
0.0000
104
E
2971.1383
0.1308
105
E
2971.1383
0.1307
106
E
2976.4900
467.7147
107
E
2976.4900
467.6763
108
A1
2980.6997
0.0039
109
E
3008.4820
15.2198
110
E
3008.4820
15.2240
111
E
3008.6827
0.0359
112
E
3008.6827
0.0358
113
A1
3008.7517
0.0563
114
A2
3008.9461
0.0000
115
A2
3023.8386
0.0000
116
E
3024.0340
19.6549
117
E
3024.0340
19.6591
118
E
3024.1766
0.0308
119
E
3024.1766
0.0307
120
A1
3025.1899
475.7319
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
EXPERIENCE IS THE FRUIT OF THE TREE OF ERRORS.