WebMO Job Summary
379150: C8H8O2 p-toluic acid C1, Optimize + Vib Freq 12 proc + 10 - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
8
H
8
O
2
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-460.140909541 Hartree
ZPE
0.143428 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-459.988497 Hartree
Enthalpy
-459.987553 Hartree
Free Energy
-460.032610 Hartree
C
v
33.239 cal/mol-K
Entropy
94.831 cal/mol-K
Dipole Moment
2.3263 Debye
Server
batch (390334)
CPU time
3038.6 sec
Geometry Sequence Energies
Step
Energy
0
-460.138378905
1
-460.140898167
2
-460.140875342
3
-460.140904863
4
-460.140905067
5
-460.140905221
6
-460.140905521
7
-460.140906078
8
-460.140907409
9
-460.140909034
10
-460.140909337
11
-460.140908854
12
-460.140909550
13
-460.140909541
14
-460.140909541
15
-460.140909541
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.79462
0.12657489869
b
0.78315
0.02612307212
c
0.65181
0.02174204129
Partial Charges
Atom
Symbol
Charge
1
C
-0.531393
2
C
0.185758
3
C
-0.186096
4
C
-0.154090
5
C
0.068722
6
C
-0.158937
7
C
-0.185951
8
H
0.129411
9
H
0.159337
10
C
0.534133
11
O
-0.584802
12
H
0.410583
13
O
-0.477197
14
H
0.163560
15
H
0.130701
16
H
0.161086
17
H
0.162858
18
H
0.172316
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
35.8052
0.3142
2
A
72.7294
0.8673
3
A
104.7141
0.2989
4
A
189.7804
1.2040
5
A
271.8936
0.0414
6
A
344.0493
0.4716
7
A
353.9994
3.8416
8
A
418.5695
0.3590
9
A
478.8933
19.7179
10
A
504.3699
7.7405
11
A
595.1303
31.6935
12
A
610.6271
58.1824
13
A
653.0713
0.7261
14
A
713.2147
29.5401
15
A
724.5848
31.1463
16
A
766.0750
64.9075
17
A
832.1285
2.3260
18
A
855.1526
6.3976
19
A
865.4474
1.9228
20
A
977.0516
0.0934
21
A
992.1474
0.7421
22
A
1019.1761
1.3233
23
A
1040.3972
7.2594
24
A
1074.4712
15.3550
25
A
1120.7393
128.1984
26
A
1149.1971
1.3700
27
A
1204.4131
194.5678
28
A
1229.8729
87.7456
29
A
1240.6237
1.4470
30
A
1348.3072
4.5347
31
A
1359.4618
1.1438
32
A
1395.2135
131.8321
33
A
1441.8175
0.0668
34
A
1455.9485
16.1753
35
A
1517.4236
6.2080
36
A
1520.2594
11.0936
37
A
1561.5770
1.6701
38
A
1627.8054
5.3684
39
A
1671.3555
57.2289
40
A
1819.0450
319.0730
41
A
3043.3711
23.2643
42
A
3101.5393
19.1389
43
A
3129.3195
14.7282
44
A
3184.9813
18.8110
45
A
3186.0067
11.9968
46
A
3225.5016
3.3906
47
A
3229.6826
2.8427
48
A
3700.7555
73.1752
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
The theorems and results in mathematical physics are not theorems and results about Nature, but about our description of it. --Gerard 't Hooft