WebMO Job Summary
385120: C9H10O3 2-(p-tolyloxy)acetic acid Cs conformer 1, 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
Method
B3LYP
Stoichiometry
C
9
H
10
O
3
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-574.837095793 Hartree
ZPE
0.174426 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-574.651080 Hartree
Enthalpy
-574.650136 Hartree
Free Energy
-574.702838 Hartree
C
v
41.885 cal/mol-K
Entropy
110.920 cal/mol-K
Dipole Moment
1.3958 Debye
Server
class (386703)
CPU time
5021.2 sec
Geometry Sequence Energies
Step
Energy (au)
0
-574.837088742
1
-574.837095793
2
-574.837095793
3
-574.837095793
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.53070
0.11777147509
b
0.37506
0.01251065495
c
0.34048
0.01135719031
Partial Charges
Atom
Symbol
Charge
1
C
-0.420455
2
C
0.500654
3
C
-0.237402
4
C
0.071502
5
C
0.332041
6
C
-0.328389
7
C
-0.346640
8
H
0.077539
9
H
0.089268
10
O
-0.405443
11
C
-0.080453
12
C
0.437382
13
O
-0.389365
14
H
0.302304
15
O
-0.461715
16
H
0.150743
17
H
0.150743
18
H
0.094293
19
H
0.082072
20
H
0.114793
21
H
0.133264
22
H
0.133264
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
22.2382
2.7762
2
A"
36.4106
0.1002
3
A"
41.9458
0.0684
4
A'
99.1150
0.1331
5
A"
111.3214
4.1140
6
A"
150.0119
0.0585
7
A'
220.5114
0.2759
8
A'
300.3817
1.1274
9
A"
331.6376
3.4713
10
A'
375.8141
2.5828
11
A"
424.4672
0.1467
12
A'
507.1267
2.3417
13
A"
518.3086
11.8137
14
A'
527.3431
2.4786
15
A"
534.6377
33.4723
16
A'
621.5076
66.5135
17
A'
656.7639
0.3130
18
A"
685.9603
91.1850
19
A"
719.9893
2.0868
20
A'
767.4227
22.6665
21
A"
812.4242
22.4187
22
A"
835.7923
35.0524
23
A'
853.5847
15.4730
24
A'
884.8435
14.3126
25
A"
933.9496
0.1667
26
A"
967.6642
0.3089
27
A'
1006.3236
5.0255
28
A'
1033.8604
2.4831
29
A"
1035.1544
0.1546
30
A"
1065.7120
2.7252
31
A'
1099.3590
61.9570
32
A'
1140.7063
17.2917
33
A'
1189.1532
277.0448
34
A'
1204.3633
21.1551
35
A'
1227.8090
3.3552
36
A'
1264.6807
314.0169
37
A"
1267.0575
2.4222
38
A'
1326.4326
28.9335
39
A'
1344.9520
1.6839
40
A'
1376.6232
46.0802
41
A'
1409.8079
38.0750
42
A'
1418.5432
0.7422
43
A'
1446.6654
4.1847
44
A'
1483.0302
36.5254
45
A"
1486.5395
6.4141
46
A'
1500.1535
9.4375
47
A'
1547.0703
133.7824
48
A'
1617.7298
14.9537
49
A'
1654.1161
30.8966
50
A'
1802.7767
386.7124
51
A'
3006.0649
33.0695
52
A'
3020.5670
37.9106
53
A"
3040.1277
10.3394
54
A"
3063.9628
16.7726
55
A'
3098.2052
16.5053
56
A'
3155.6797
13.5881
57
A'
3159.0621
15.8892
58
A'
3188.8551
3.8184
59
A'
3199.4379
7.9443
60
A'
3742.2999
84.0233
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
When I told the people of Northern Ireland that I was an atheist, a woman in the audience stood up and said, "Yes, but is it the God of the Catholics or the God of the Protestants in whom you don't believe?" -- Quentin Crisp