WebMO Job Summary
556511: C9H11O3(-1) ethy benzoate saponification TS2 syn in water, Transition State Optimization & - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,calcFC) SCRF=(PCM,Solvent=Water) Geom=Connectivity FREQ
Stoichiometry
C
9
H
11
O
3
(1-)
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-575.553927037 Hartree
ZPE
0.180907 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-575.360961 Hartree
Enthalpy
-575.360016 Hartree
Free Energy
-575.411825 Hartree
C
v
44.355 cal/mol-K
Entropy
109.040 cal/mol-K
Dipole Moment
7.8966 Debye
Server
batch (569574)
CPU time
60163.3 sec
Geometry Sequence Energies
Step
Energy
0
-575.553133082
1
-575.553835910
2
-575.553831468
3
-575.553983131
4
-575.553913880
5
-575.553915028
6
-575.553808310
7
-575.553910341
8
-575.553913032
9
-575.553916344
10
-575.553795941
11
-575.553898402
12
-575.553917347
13
-575.553926281
14
-575.553926646
15
-575.553927037
16
-575.553927037
17
-575.553927037
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.83996
0.06137445926
b
0.54989
0.01834235603
c
0.48845
0.01629293823
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
-189.9281
491.5319
2
A
40.7991
3.1613
3
A
67.1870
3.1104
4
A
82.4616
19.3170
5
A
103.6605
8.1050
6
A
127.5105
15.5420
7
A
208.5359
70.1100
8
A
226.5056
14.8600
9
A
254.8719
38.4325
10
A
264.0358
23.3204
11
A
281.1633
54.7075
12
A
326.0247
3.6968
13
A
381.0966
16.3309
14
A
417.5803
0.0666
15
A
471.3733
13.1397
16
A
493.5023
22.6805
17
A
611.9362
334.3984
18
A
634.4300
0.6630
19
A
641.7977
70.7825
20
A
686.5054
19.4115
21
A
708.0641
71.0632
22
A
780.0076
10.2112
23
A
816.6752
0.1041
24
A
831.0536
32.7048
25
A
859.5893
0.0393
26
A
896.5763
1.1042
27
A
938.0090
1.5815
28
A
990.9677
0.0927
29
A
1004.2813
0.0383
30
A
1015.9104
2.4411
31
A
1032.0597
32.4694
32
A
1046.8297
41.0152
33
A
1082.9531
364.6681
34
A
1097.9680
168.3625
35
A
1129.7889
26.6803
36
A
1171.7952
7.3865
37
A
1173.8025
0.4138
38
A
1186.1353
29.9914
39
A
1240.2232
368.7986
40
A
1280.3652
0.2351
41
A
1322.6127
9.7845
42
A
1344.3450
3.1329
43
A
1387.7443
3.4389
44
A
1410.6081
7.2038
45
A
1476.0406
8.8254
46
A
1477.0271
13.0144
47
A
1486.0984
3.6322
48
A
1509.0896
21.9614
49
A
1521.8031
23.0602
50
A
1588.4428
531.9708
51
A
1622.7904
128.1770
52
A
1635.1392
23.8953
53
A
3027.6156
33.9092
54
A
3035.6612
52.7476
55
A
3069.1037
4.3424
56
A
3091.4346
52.4471
57
A
3096.7373
77.3839
58
A
3156.9840
0.7328
59
A
3164.8242
24.3573
60
A
3178.8015
36.4561
61
A
3188.9749
19.8589
62
A
3199.9270
9.9366
63
A
3813.0275
1.7859
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
WHAT WE HAVE LEARNED IS LIKE A HANDFUL OF EARTH; WHAT WE HAVE YET TO LEARN IS LIKE THE WHOLE WORLD. -- AVVAYIAR