WebMO Job Summary
379173: C8H8O2 4'-trifluoromethylbenzoic acid, 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
5
F
3
O
2
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-757.858071087 Hartree
ZPE
0.120620 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-757.726727 Hartree
Enthalpy
-757.725783 Hartree
Free Energy
-757.776057 Hartree
C
v
39.839 cal/mol-K
Entropy
105.810 cal/mol-K
Dipole Moment
1.8666 Debye
Server
batch (390357)
CPU time
4399.8 sec
Geometry Sequence Energies
Step
Energy
0
-757.749011890
1
-757.837444086
2
-757.855842302
3
-757.857745708
4
-757.858060399
5
-757.858061209
6
-757.858057666
7
-757.858070864
8
-757.858070916
9
-757.858071027
10
-757.858071082
11
-757.858071087
12
-757.858071084
13
-757.858071087
14
-757.858071087
15
-757.858071087
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.28930
0.07636282831
b
0.37186
0.01240391444
c
0.33914
0.01131249272
Partial Charges
Atom
Symbol
Charge
1
C
0.787932
2
C
0.000319
3
C
-0.166172
4
C
-0.160888
5
C
0.077770
6
C
-0.165032
7
C
-0.165826
8
H
0.162263
9
H
0.171079
10
C
0.543902
11
O
-0.580747
12
H
0.416201
13
O
-0.466557
14
H
0.175364
15
H
0.163433
16
F
-0.267808
17
F
-0.267288
18
F
-0.257946
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
18.2390
0.2773
2
A
69.6839
0.2343
3
A
71.5656
1.0553
4
A
140.4385
1.3466
5
A
192.0975
0.3102
6
A
239.1455
1.5974
7
A
261.6588
0.3075
8
A
354.6694
2.8902
9
A
394.1507
2.4539
10
A
416.6918
0.2019
11
A
469.1191
31.1342
12
A
484.3842
4.5396
13
A
506.0848
4.2478
14
A
576.9014
0.6482
15
A
580.6459
35.7469
16
A
626.0878
31.0563
17
A
647.6233
0.2420
18
A
655.0837
17.4908
19
A
723.5472
66.2221
20
A
738.3320
40.8058
21
A
785.3729
38.2389
22
A
813.4502
7.4333
23
A
866.2191
1.0753
24
A
881.7017
25.7951
25
A
984.8775
0.1733
26
A
997.0097
0.0309
27
A
1036.7695
40.3646
28
A
1090.0207
79.9348
29
A
1121.8832
162.8545
30
A
1140.8352
12.1223
31
A
1190.5973
251.6113
32
A
1206.2046
130.0049
33
A
1216.1384
190.3111
34
A
1227.3725
104.9844
35
A
1340.3414
344.3011
36
A
1345.4328
44.3520
37
A
1367.5937
0.9805
38
A
1397.6787
75.3288
39
A
1454.2123
42.5376
40
A
1560.7851
13.5411
41
A
1634.2130
6.9807
42
A
1677.2874
1.1858
43
A
1825.5554
288.9661
44
A
3220.9152
0.9155
45
A
3223.0160
1.4583
46
A
3235.3963
2.0328
47
A
3239.9102
1.2266
48
A
3699.0221
81.1045
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
WE HAVE LEFT UNDONE THOSE THINGS WHICH WE OUGHT TO HAVE DONE, AND WE HAVE DONE THOSE THINGS WHICH WE OUGHT NOT TO HAVE DONE. BOOK OF COMMON PRAYER