WebMO Job Summary
385121: C9H10O3 2-(p-tolyloxy)acetic acid Cs conformer 2, 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
-574.837419593 Hartree
ZPE
0.174295 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-574.651548 Hartree
Enthalpy
-574.650604 Hartree
Free Energy
-574.702842 Hartree
C
v
42.011 cal/mol-K
Entropy
109.944 cal/mol-K
Dipole Moment
2.4500 Debye
Server
class (386704)
CPU time
6608.7 sec
Geometry Sequence Energies
Step
Energy (au)
0
-574.834920746
1
-574.837192283
2
-574.837391542
3
-574.837417643
4
-574.837419593
5
-574.837419593
6
-574.837419593
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.53055
0.11776647163
b
0.37191
0.01240558226
c
0.33788
0.01127046365
Partial Charges
Atom
Symbol
Charge
1
C
-0.417891
2
C
0.500329
3
C
-0.209425
4
C
0.057763
5
C
0.298696
6
C
-0.354793
7
C
-0.343913
8
H
0.076601
9
H
0.086317
10
O
-0.400712
11
C
-0.280380
12
C
0.696258
13
O
-0.424132
14
H
0.307137
15
O
-0.443604
16
H
0.145634
17
H
0.145634
18
H
0.097582
19
H
0.082250
20
H
0.114258
21
H
0.133195
22
H
0.133195
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
34.9733
0.9159
2
A"
36.8600
0.2400
3
A"
42.1764
0.1152
4
A'
96.8799
1.7398
5
A"
123.7400
4.3687
6
A"
151.5974
0.4667
7
A'
224.3943
1.3916
8
A'
293.4572
0.0627
9
A"
331.8651
4.0191
10
A'
369.3852
2.2626
11
A"
424.5895
0.1409
12
A'
510.5020
13.5303
13
A'
514.6967
0.2019
14
A"
515.5902
4.3282
15
A"
520.8045
53.0141
16
A'
632.9234
37.0520
17
A"
649.1554
79.7761
18
A'
657.4676
0.2549
19
A"
719.2587
1.3733
20
A'
768.2657
14.3540
21
A"
811.0174
22.5670
22
A"
837.0862
33.9618
23
A'
853.6238
11.4814
24
A'
904.2417
2.5629
25
A"
932.6317
0.1417
26
A"
968.9090
0.3583
27
A'
1006.1262
4.6769
28
A'
1033.7332
1.4127
29
A"
1037.6340
0.2612
30
A"
1065.6835
2.7009
31
A'
1101.8653
260.7756
32
A'
1139.5298
41.5653
33
A'
1147.7942
217.1121
34
A'
1203.7113
11.5419
35
A'
1227.7190
1.2072
36
A"
1261.2753
2.3772
37
A'
1270.9672
292.9801
38
A'
1315.5386
1.7114
39
A'
1329.5086
61.5644
40
A'
1344.7813
3.2943
41
A'
1418.1269
0.6605
42
A'
1430.1044
11.0871
43
A'
1446.7080
7.0537
44
A'
1483.9642
50.2972
45
A"
1486.8753
6.3725
46
A'
1499.8024
6.1268
47
A'
1547.2425
142.4819
48
A'
1617.2869
18.9895
49
A'
1654.2584
32.1955
50
A'
1840.9010
300.1293
51
A'
2997.6351
37.5786
52
A'
3020.9359
38.5588
53
A"
3030.0941
12.3597
54
A"
3065.3854
16.7584
55
A'
3095.8418
16.7376
56
A'
3155.9239
13.6794
57
A'
3158.4598
16.2513
58
A'
3189.8895
3.0305
59
A'
3198.5123
9.2251
60
A'
3756.6947
92.7738
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
"MATHEMATICS IS THE ART OF GIVING THE SAME NAME TO DIFFERENT THINGS." - H. POINCARE