WebMO Job Summary
556516: C9H11O3(-1) tetrahedral intermediate saponification ethyl benzoa, 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) Geom=Connectivity
Stoichiometry
C
9
H
11
O
3
(1-)
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-575.563508365 Hartree
ZPE
0.182716 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-575.368997 Hartree
Enthalpy
-575.368053 Hartree
Free Energy
-575.419117 Hartree
C
v
44.385 cal/mol-K
Entropy
107.474 cal/mol-K
Dipole Moment
5.2480 Debye
Server
batch (569579)
CPU time
33554.3 sec
Geometry Sequence Energies
Step
Energy
0
-575.562580667
1
-575.563181060
2
-575.563350460
3
-575.563434979
4
-575.563461928
5
-575.563488125
6
-575.563504426
7
-575.563506662
8
-575.563508099
9
-575.563508307
10
-575.563508365
11
-575.563508365
12
-575.563508365
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.81293
0.06047283551
b
0.55451
0.01849646264
c
0.50994
0.01700976747
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
38.9053
1.1267
2
A
72.9642
0.4498
3
A
84.0314
5.0332
4
A
104.2801
15.8986
5
A
178.8891
2.7352
6
A
205.3947
41.5302
7
A
238.2315
61.2484
8
A
258.9263
4.7161
9
A
304.5399
1.2267
10
A
330.5066
14.3346
11
A
342.8367
0.8989
12
A
391.7389
6.7839
13
A
418.0345
0.2776
14
A
502.0416
7.6513
15
A
539.0176
43.8896
16
A
568.4656
13.9235
17
A
634.6119
0.6743
18
A
676.7648
28.4009
19
A
715.0630
109.2072
20
A
721.7381
334.9632
21
A
741.3830
325.9251
22
A
811.4646
121.4809
23
A
820.5279
29.7216
24
A
862.8128
0.0760
25
A
894.3934
32.5740
26
A
944.1831
1.7403
27
A
950.1748
406.6530
28
A
991.7598
0.0812
29
A
1003.2159
0.4289
30
A
1016.9551
0.8234
31
A
1043.0016
9.9147
32
A
1057.8628
176.2274
33
A
1082.1977
11.9192
34
A
1127.1884
49.6965
35
A
1149.4894
116.9843
36
A
1168.1331
52.3263
37
A
1171.7161
30.9708
38
A
1178.4873
3.4357
39
A
1186.8669
24.3754
40
A
1278.0457
0.8948
41
A
1318.7752
11.1882
42
A
1337.1363
5.0296
43
A
1382.8725
26.2816
44
A
1395.3659
494.8692
45
A
1403.0365
61.3473
46
A
1473.7795
7.2944
47
A
1475.9490
39.3869
48
A
1486.8947
3.6506
49
A
1518.6885
5.9399
50
A
1522.6461
2.9194
51
A
1615.5094
2.4565
52
A
1632.0935
1.5302
53
A
2981.5239
107.9471
54
A
3018.4408
47.3072
55
A
3018.6743
54.3194
56
A
3079.0760
66.2635
57
A
3081.2695
80.6053
58
A
3151.1663
1.0869
59
A
3158.6434
26.9012
60
A
3173.9701
42.4116
61
A
3184.0806
31.2685
62
A
3187.9694
11.2551
63
A
3798.4813
51.1722
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
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