WebMO Job Summary
385132: C9H9O3(-1) 2-(p-tolyloxy)acetate C1 (water, 100), 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) temperature=373
Method
B3LYP
Stoichiometry
C
9
H
9
O
3
(1-)
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-574.390521803 Hartree
ZPE
0.161352 Hartree
Conditions
373.000K, 1.00000 atm
Internal Energy
-574.212555 Hartree
Enthalpy
-574.211373 Hartree
Free Energy
-574.282026 Hartree
C
v
49.310 cal/mol-K
Entropy
118.861 cal/mol-K
Dipole Moment
20.0303 Debye
Server
class (386715)
CPU time
9593.4 sec
Geometry Sequence Energies
Step
Energy (au)
0
-574.389202428
1
-574.390347506
2
-574.390508490
3
-574.387760242
4
-574.390520152
5
-574.390521803
6
-574.390521803
7
-574.390521803
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.53519
0.11792124537
b
0.37635
0.01255368472
c
0.34158
0.01139388236
Partial Charges
Atom
Symbol
Charge
1
C
-0.422097
2
C
0.484263
3
C
-0.273066
4
C
-0.005902
5
C
0.374769
6
C
-0.374015
7
C
-0.360656
8
H
0.096254
9
H
0.114279
10
O
-0.461344
11
C
-0.158676
12
C
0.596170
13
O
-0.734751
14
O
-0.738743
15
H
0.131611
16
H
0.131641
17
H
0.103154
18
H
0.099123
19
H
0.123693
20
H
0.137122
21
H
0.137170
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
35.6124
0.5719
2
A
42.3795
1.4837
3
A
42.9716
3.3761
4
A
105.2482
4.9351
5
A
133.6799
16.8147
6
A
156.5007
1.3946
7
A
226.0779
7.8526
8
A
296.1279
2.4061
9
A
333.2117
4.8151
10
A
376.3736
2.6421
11
A
427.9647
0.0491
12
A
511.8156
0.1590
13
A
521.3100
33.2362
14
A
526.1405
6.1420
15
A
616.7271
13.2394
16
A
654.3557
3.1234
17
A
685.7658
42.9140
18
A
723.3582
2.0763
19
A
771.0084
55.4718
20
A
819.7193
26.8997
21
A
834.7646
73.1045
22
A
856.7818
39.4738
23
A
923.9191
21.2939
24
A
944.0494
0.5885
25
A
972.0365
0.1844
26
A
1003.8541
19.8610
27
A
1029.4624
0.3160
28
A
1029.5531
6.3938
29
A
1051.9548
169.6177
30
A
1064.3340
5.9568
31
A
1137.3400
28.7806
32
A
1197.9670
66.9770
33
A
1223.9616
42.2589
34
A
1249.2279
549.7149
35
A
1263.2526
4.6908
36
A
1317.7248
46.3084
37
A
1342.6423
3.2714
38
A
1351.1160
161.5114
39
A
1404.3781
176.4728
40
A
1412.1134
0.2103
41
A
1440.0682
14.1014
42
A
1471.7699
42.5619
43
A
1475.9259
9.4687
44
A
1489.6331
8.2920
45
A
1540.1824
209.3786
46
A
1595.5446
1125.8252
47
A
1608.3572
42.5998
48
A
1646.8185
48.2808
49
A
3013.1381
58.0808
50
A
3019.2026
58.9640
51
A
3054.5550
42.9083
52
A
3062.6806
29.5620
53
A
3095.3616
31.4672
54
A
3153.0685
23.8726
55
A
3156.5113
29.7083
56
A
3178.8261
15.4496
57
A
3207.0407
9.0374
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
UNDER MOST GREENE GRASSE LY MOST GREATE SNAKES. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828.