WebMO Job Summary
261990: C10H10O4 SN2 product Cs (H2O) isomer 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 SCRF=(PCM,Solvent=Water)
Method
B3LYP
Stoichiometry
C
10
H
10
O
4
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-688.199352603 Hartree
ZPE
0.184179 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-688.001801 Hartree
Enthalpy
-688.000857 Hartree
Free Energy
-688.057155 Hartree
C
v
47.749 cal/mol-K
Entropy
118.490 cal/mol-K
Dipole Moment
8.6145 Debye
Server
class (262935)
CPU time
10336.3 sec
Geometry Sequence Energies
Step
Energy (au)
0
-688.198756604
1
-688.199269725
2
-688.199348386
3
-688.199351754
4
-688.199352603
5
-688.199352603
6
-688.199352603
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.32096
0.11077530176
b
0.22806
0.00760726276
c
0.21398
0.00713760451
Partial Charges
Atom
Symbol
Charge
1
O
-0.524533
2
C
0.870668
3
C
-0.427946
4
O
-0.428381
5
C
0.379482
6
C
0.053937
7
C
-0.370624
8
C
0.604893
9
C
-0.409184
10
C
-0.376599
11
H
0.127662
12
H
0.119976
13
C
0.261779
14
O
-0.501959
15
H
0.107590
16
H
0.125191
17
H
0.117612
18
O
-0.423793
19
C
-0.117128
20
H
0.152095
21
H
0.153309
22
H
0.153309
23
H
0.176322
24
H
0.176322
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
28.2840
0.1868
2
A"
31.2558
0.8828
3
A'
73.4074
0.5931
4
A"
88.9013
3.5175
5
A"
129.1966
0.2662
6
A"
135.1951
7.6877
7
A"
167.7413
14.4299
8
A'
184.9760
14.6275
9
A"
197.6418
11.0918
10
A'
209.8283
0.6404
11
A'
274.0899
30.1922
12
A"
328.5495
10.8797
13
A'
351.9543
9.5335
14
A"
432.8505
1.0469
15
A'
445.7433
1.0436
16
A'
506.3844
2.3376
17
A"
520.8688
25.9333
18
A"
611.8766
11.7489
19
A'
625.5819
27.3075
20
A'
653.5328
13.9724
21
A'
715.5887
64.2456
22
A"
734.3982
0.5597
23
A'
803.3532
6.8082
24
A"
821.7337
17.2934
25
A"
849.6569
86.5898
26
A'
862.3542
79.7842
27
A'
925.6031
8.7518
28
A"
964.5708
0.0002
29
A'
986.6739
15.1094
30
A"
990.9427
0.1286
31
A'
1021.9225
0.8187
32
A"
1035.9323
0.0443
33
A"
1036.2570
2.5583
34
A'
1088.9656
210.4465
35
A'
1135.6446
38.8202
36
A"
1168.3613
1.3990
37
A'
1181.0842
680.4745
38
A'
1204.5523
33.1256
39
A'
1227.2269
742.8794
40
A'
1240.2003
200.1222
41
A"
1271.6034
4.6939
42
A'
1278.2430
322.3630
43
A'
1333.6090
40.4459
44
A'
1343.9081
33.1569
45
A'
1420.7382
17.1135
46
A'
1429.0450
21.3206
47
A'
1457.7028
106.8498
48
A'
1471.0071
38.4176
49
A"
1477.3565
15.1638
50
A'
1478.4894
17.8678
51
A'
1484.5319
16.1124
52
A'
1539.3059
72.3718
53
A'
1598.6333
289.3228
54
A'
1631.8202
543.1640
55
A'
1706.5674
537.7861
56
A'
1771.3299
484.6414
57
A'
2920.4378
155.9861
58
A'
3029.8797
47.0364
59
A'
3061.0562
31.4606
60
A"
3072.9316
8.9818
61
A"
3138.4589
20.6706
62
A'
3169.1880
12.0313
63
A'
3169.3212
9.9282
64
A'
3184.6543
1.7778
65
A'
3197.1571
6.6006
66
A'
3215.2517
6.7799
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
Cherishing children is the mark of a civilized society. -- Joan Ganz Cooney