WebMO Job Summary
385348: C15H21O4(-1) conformer 2, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ
Method
B3LYP
Stoichiometry
C
15
H
21
O
4
(1-)
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-885.424119285 Hartree
ZPE
0.334213 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-885.070536 Hartree
Enthalpy
-885.069592 Hartree
Free Energy
-885.139868 Hartree
C
v
73.036 cal/mol-K
Entropy
147.908 cal/mol-K
Dipole Moment
6.4738 Debye
Server
class (386931)
CPU time
101668.3 sec
Geometry Sequence Energies
Step
Energy (au)
0
-885.412297358
1
-885.417849177
2
-885.420510750
3
-885.419619043
4
-885.422828795
5
-885.423337186
6
-885.423782001
7
-885.423982946
8
-885.424045438
9
-885.424086629
10
-885.424107575
11
-885.424115253
12
-885.424116611
13
-885.424117646
14
-885.424118709
15
-885.424119144
16
-885.424119285
17
-885.424119285
18
-885.424119285
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.51649
0.01722825195
b
0.22335
0.00745015407
c
0.18230
0.00608087346
Partial Charges
Atom
Symbol
Charge
1
C
0.063367
2
C
-0.115306
3
O
-0.719874
4
C
0.429410
5
C
-0.058638
6
C
-0.225177
7
C
-0.129710
8
C
-0.263456
9
C
-0.401258
10
H
0.097481
11
H
0.049383
12
H
0.047604
13
H
0.051409
14
H
0.109967
15
O
-0.329535
16
C
0.333132
17
C
-0.595638
18
H
0.096074
19
H
0.102231
20
H
0.083837
21
H
0.134631
22
H
0.060698
23
C
-0.225970
24
C
0.104009
25
C
-0.417021
26
H
0.102707
27
H
0.128362
28
H
0.127038
29
O
-0.329649
30
C
0.047163
31
C
0.083362
32
O
-0.286700
33
H
0.092740
34
H
0.076307
35
H
0.119591
36
H
0.081924
37
H
0.157103
38
H
0.125387
39
H
0.088393
40
H
0.104621
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
23.6311
0.0639
2
A
31.9884
0.7514
3
A
36.4904
1.0439
4
A
47.1192
0.7676
5
A
50.2493
1.4887
6
A
72.7676
3.1359
7
A
74.3433
7.3572
8
A
122.5274
1.5048
9
A
148.2509
10.9038
10
A
183.2585
6.1765
11
A
198.4251
2.5952
12
A
203.5560
3.7844
13
A
221.0194
0.9152
14
A
226.6212
0.3691
15
A
247.0692
0.2449
16
A
269.7385
0.6696
17
A
272.0004
17.5686
18
A
330.5387
6.1227
19
A
341.8055
9.8180
20
A
366.2945
4.3081
21
A
376.8386
8.6376
22
A
396.1419
4.6169
23
A
419.8739
0.3352
24
A
494.5291
2.8228
25
A
509.4970
4.9229
26
A
550.0000
18.9569
27
A
570.6791
127.5821
28
A
626.0346
10.3219
29
A
635.3508
0.6388
30
A
650.6582
2.6071
31
A
659.6400
58.7108
32
A
683.5176
1.6977
33
A
710.9171
52.9944
34
A
764.8002
14.4961
35
A
766.9181
11.6525
36
A
774.3814
7.5735
37
A
811.6593
6.9045
38
A
830.3444
17.1727
39
A
852.8918
56.9833
40
A
855.4784
68.5729
41
A
903.6308
6.8215
42
A
910.1826
11.5756
43
A
912.2492
21.7250
44
A
936.8425
7.0811
45
A
947.5850
8.9569
46
A
974.8455
18.3455
47
A
981.5811
25.0001
48
A
997.2473
16.6753
49
A
1015.1753
14.8384
50
A
1017.5046
24.5246
51
A
1044.2385
9.8601
52
A
1055.0587
61.0053
53
A
1065.6113
30.6809
54
A
1072.5710
53.6203
55
A
1077.0406
6.4616
56
A
1086.9398
82.3441
57
A
1115.2108
20.3638
58
A
1135.0856
24.5549
59
A
1139.5794
66.6482
60
A
1152.7483
21.6501
61
A
1166.7316
8.5133
62
A
1168.7543
46.0757
63
A
1181.7766
0.2718
64
A
1183.0445
2.6089
65
A
1202.3335
6.9595
66
A
1231.4835
11.5069
67
A
1238.7325
110.3823
68
A
1256.7102
40.6142
69
A
1278.1297
16.6116
70
A
1286.5831
67.0948
71
A
1306.5883
31.2485
72
A
1319.3310
2.4891
73
A
1333.1607
6.2192
74
A
1354.6807
90.6526
75
A
1370.2529
0.8691
76
A
1377.9111
3.1869
77
A
1379.5240
0.7865
78
A
1387.3311
31.6623
79
A
1397.8305
18.2297
80
A
1399.6743
53.5840
81
A
1469.3887
1.6343
82
A
1470.9534
11.2439
83
A
1475.8126
3.1503
84
A
1481.0855
2.8245
85
A
1483.0282
4.8315
86
A
1490.1462
2.1964
87
A
1496.3821
1.8154
88
A
1508.9309
9.7236
89
A
1511.0562
0.7851
90
A
1519.4225
0.2966
91
A
1521.9615
0.7115
92
A
1610.8125
0.8131
93
A
1622.5307
8.9924
94
A
2879.1757
123.0475
95
A
2956.6367
109.3349
96
A
2995.1314
100.0889
97
A
2998.3607
13.5486
98
A
3011.1856
23.4765
99
A
3018.0675
54.8427
100
A
3030.5805
12.3888
101
A
3040.2748
53.4337
102
A
3049.6281
68.3792
103
A
3055.6139
14.4953
104
A
3061.9485
61.1004
105
A
3067.7080
52.0282
106
A
3069.8516
57.9673
107
A
3080.1384
13.0557
108
A
3097.7651
41.7313
109
A
3108.7305
22.3157
110
A
3121.6093
2.0178
111
A
3131.6786
49.6382
112
A
3152.1683
71.5661
113
A
3172.2452
22.4053
114
A
3173.3153
11.3950
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
PERICLES, SOPHOCLES, PELOPONESIAN WAR, FRENCH VERBS, LATIN VERBS H2SO4.