WebMO Job Summary
385119: C9H10O3 2-(p-tolyloxy)acetic acid, 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
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-574.837095216 Hartree
ZPE
0.174427 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-574.651081 Hartree
Enthalpy
-574.650136 Hartree
Free Energy
-574.702809 Hartree
C
v
41.887 cal/mol-K
Entropy
110.858 cal/mol-K
Dipole Moment
1.3951 Debye
Server
class (386702)
CPU time
16269.5 sec
Geometry Sequence Energies
Step
Energy (au)
0
-574.775356797
1
-574.819940872
2
-574.833721432
3
-574.826969396
4
-574.835078528
5
-574.835943533
6
-574.836161921
7
-574.836393138
8
-574.836692636
9
-574.836812983
10
-574.837008467
11
-574.837069927
12
-574.837087989
13
-574.837094709
14
-574.837095216
15
-574.837095216
16
-574.837095216
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.53076
0.11777347648
b
0.37503
0.01250965426
c
0.34045
0.01135618962
Partial Charges
Atom
Symbol
Charge
1
C
-0.420225
2
C
0.499958
3
C
-0.236997
4
C
0.070846
5
C
0.332359
6
C
-0.328265
7
C
-0.346454
8
H
0.077559
9
H
0.089265
10
O
-0.405499
11
C
-0.080323
12
C
0.437314
13
O
-0.389308
14
H
0.302295
15
O
-0.461717
16
H
0.150733
17
H
0.150739
18
H
0.094293
19
H
0.082076
20
H
0.114807
21
H
0.133129
22
H
0.133416
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
21.9175
2.8318
2
A
36.3788
0.0613
3
A
44.1208
0.0582
4
A
99.0888
0.1332
5
A
110.9902
4.1160
6
A
150.1142
0.0553
7
A
220.3806
0.2772
8
A
300.4042
1.1301
9
A
331.5673
3.4652
10
A
375.9471
2.5823
11
A
424.3282
0.1511
12
A
507.0276
2.3440
13
A
518.1964
11.7863
14
A
527.3654
2.4773
15
A
534.5703
33.5307
16
A
621.4472
66.5433
17
A
656.7930
0.3127
18
A
685.9820
91.1747
19
A
719.8700
2.1006
20
A
767.3244
22.6550
21
A
812.2282
22.3557
22
A
835.7087
35.1056
23
A
853.5527
15.5165
24
A
884.8118
14.2878
25
A
933.8743
0.1588
26
A
967.5994
0.3074
27
A
1006.3790
5.0044
28
A
1033.8536
2.4825
29
A
1035.1767
0.1566
30
A
1065.7564
2.7087
31
A
1099.4038
61.8403
32
A
1140.5862
17.2735
33
A
1189.1307
277.0212
34
A
1204.2216
21.3822
35
A
1227.7046
3.3729
36
A
1264.6234
313.6801
37
A
1267.0572
2.4320
38
A
1326.4432
29.0882
39
A
1344.8519
1.6802
40
A
1376.6135
46.2134
41
A
1409.8203
38.2322
42
A
1418.4750
0.7601
43
A
1446.6275
4.1780
44
A
1483.1123
36.5978
45
A
1487.0799
6.4122
46
A
1500.0501
9.4516
47
A
1547.0158
133.7833
48
A
1617.6260
14.8608
49
A
1654.0452
30.8953
50
A
1802.7027
386.6929
51
A
3006.1096
33.0467
52
A
3021.0696
37.9802
53
A
3040.1218
10.3494
54
A
3065.4064
16.6889
55
A
3096.5381
16.5479
56
A
3155.6405
13.5822
57
A
3159.1977
15.8301
58
A
3188.8139
3.8111
59
A
3199.1565
7.9439
60
A
3742.7390
84.0278
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
ADAM SMITH SAID, "THE REAL PRICE OF ANYTHING IS THE TOIL AND TROUBLE OF ACQUIRING IT." BUT IN ALL UNDERTAKINGS WITH NATURE WE SHOULD FIRST READ CAREFULLY THE SMALL PRINT IN THE CONTRACT. THIS MIGHT DISCLOSE THAT THE REAL PRICE IS TO BE PAID BY THOSE WHO INHERIT THE DEPLETION AND DESPOILATION THAT FOLLOWS. -- E. R. HARRISON IN "COSMOLOGY" (1980)