WebMO Job Summary
262432: C10H10O4 SN2 product Cs isomer 2, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ
Method
B3LYP
Stoichiometry
C
10
H
10
O
4
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-688.183818683 Hartree
ZPE
0.184158 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-687.986264 Hartree
Enthalpy
-687.985319 Hartree
Free Energy
-688.041709 Hartree
C
v
47.745 cal/mol-K
Entropy
118.682 cal/mol-K
Dipole Moment
6.3141 Debye
Server
class (263377)
CPU time
9369 sec
Geometry Sequence Energies
Step
Energy (au)
0
-688.183440730
1
-688.183762419
2
-688.183815868
3
-688.183818343
4
-688.183818683
5
-688.183818683
6
-688.183818683
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.32293
0.11084101389
b
0.22805
0.00760692919
c
0.21398
0.00713760451
Partial Charges
Atom
Symbol
Charge
1
O
-0.438345
2
C
0.796861
3
C
-0.416210
4
O
-0.397152
5
C
0.297145
6
C
0.156787
7
C
-0.289647
8
C
0.602276
9
C
-0.456379
10
C
-0.389373
11
H
0.093950
12
H
0.092694
13
C
0.250381
14
O
-0.414380
15
H
0.077192
16
H
0.124382
17
H
0.105836
18
O
-0.419971
19
C
-0.101758
20
H
0.136167
21
H
0.146847
22
H
0.146847
23
H
0.147926
24
H
0.147926
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
27.4313
0.0753
2
A"
32.6214
0.4203
3
A'
72.6792
0.3142
4
A"
88.8788
1.6029
5
A"
122.0676
0.0000
6
A"
129.4317
5.2102
7
A"
169.3853
6.8883
8
A'
184.4187
8.5224
9
A"
195.6076
7.3393
10
A'
208.5552
0.5674
11
A'
275.7446
17.9090
12
A"
329.0679
4.8957
13
A'
352.8425
7.0458
14
A"
433.0802
0.4164
15
A'
444.2091
0.5286
16
A'
504.7783
1.7153
17
A"
521.7307
15.6870
18
A"
609.4801
6.3958
19
A'
628.3132
11.9449
20
A'
654.9768
4.4429
21
A'
716.7078
35.9848
22
A"
732.0158
0.5749
23
A'
803.1895
6.4475
24
A"
815.2035
18.6403
25
A"
856.1323
40.8308
26
A'
863.3433
44.5489
27
A'
924.2552
7.9562
28
A"
947.6360
0.0612
29
A"
993.9858
0.0921
30
A'
998.7924
11.9001
31
A'
1025.1282
0.1355
32
A"
1028.2079
1.0062
33
A"
1037.1983
0.3223
34
A'
1104.3790
111.3514
35
A'
1134.8257
13.6195
36
A"
1172.7876
0.9072
37
A'
1183.7827
353.1341
38
A'
1204.6626
114.3146
39
A'
1220.2501
475.0477
40
A'
1234.3308
71.8668
41
A"
1261.0983
2.5509
42
A'
1286.3321
249.0976
43
A'
1331.9667
21.5416
44
A'
1345.6255
41.9904
45
A'
1414.1242
15.8970
46
A'
1422.2901
12.2378
47
A'
1459.2925
43.9015
48
A'
1473.0313
20.3671
49
A'
1484.1690
28.3597
50
A"
1484.6201
10.1272
51
A'
1497.0564
12.0877
52
A'
1541.4394
54.8577
53
A'
1605.9906
101.2161
54
A'
1642.8517
263.8864
55
A'
1754.3130
325.0542
56
A'
1821.4068
233.8756
57
A'
2876.1684
121.0460
58
A'
3011.1286
34.9713
59
A"
3049.0280
9.9788
60
A'
3055.6948
30.0131
61
A"
3129.2094
13.9152
62
A'
3158.6830
7.2198
63
A'
3159.5837
10.8186
64
A'
3185.2242
0.1606
65
A'
3198.0243
2.0644
66
A'
3205.6381
8.7338
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
"WOULD YOU TELL ME PLEASE, WHICH WAY I OUGHT TO WALK FROM HERE?" "THAT DEPENDS A GREAT DEAL ON WHERE YOU WANT TO GO," SAID THE CAT. "I DON'T MUCH CARE WHERE -- ", SAID ALICE. "THEN IT DOESN'T MATTER WHICH WAY YOU WALK," SAID THE CAT. -- LEWIS CARROLL