WebMO Job Summary
165345: C7H6NF3 para-trifluoromethylaniline 2 Cs, 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 Geom=Connectivity
Method
B3LYP
Stoichiometry
C
7
H
6
F
3
N
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-624.855302341 Hartree
ZPE
0.121078 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-624.724791 Hartree
Enthalpy
-624.723846 Hartree
Free Energy
-624.771338 Hartree
C
v
36.065 cal/mol-K
Entropy
99.954 cal/mol-K
Dipole Moment
4.8902 Debye
Server
class (166225)
CPU time
5200 sec
Geometry Sequence Energies
Step
Energy (au)
0
-624.854862651
1
-624.855264303
2
-624.855298057
3
-624.855302341
4
-624.855302341
5
-624.855302341
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.82172
0.09412244787
b
0.62698
0.02091380164
c
0.56416
0.01881835199
Partial Charges
Atom
Symbol
Charge
1
C
0.979014
2
C
0.129846
3
C
-0.387701
4
C
-0.045483
5
C
0.317121
6
C
-0.044828
7
C
-0.361462
8
H
0.105839
9
H
0.077526
10
N
-0.486667
11
H
0.223977
12
H
0.224025
13
H
0.077482
14
H
0.105954
15
F
-0.315823
16
F
-0.280188
17
F
-0.318632
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
4.8967
0.0832
2
A
92.5232
0.5807
3
A
177.3791
0.0916
4
A
224.2667
3.0115
5
A
311.2489
2.5474
6
A
322.5822
16.1196
7
A
359.0049
0.8510
8
A
402.8728
7.1814
9
A
416.8715
0.7997
10
A
426.9158
0.7924
11
A
497.3776
136.5257
12
A
536.4569
235.5109
13
A
569.4733
0.3150
14
A
588.4719
7.7760
15
A
609.6342
7.2533
16
A
655.3491
1.2931
17
A
746.2271
0.0297
18
A
747.9107
3.7667
19
A
822.1684
0.2785
20
A
839.7518
47.4773
21
A
848.0255
24.6314
22
A
961.7532
6.6109
23
A
968.4925
0.1577
24
A
1026.9484
17.8628
25
A
1073.9628
141.2422
26
A
1074.7194
48.7468
27
A
1092.8239
237.4484
28
A
1125.9976
164.0819
29
A
1163.8725
11.0264
30
A
1207.3326
67.6799
31
A
1308.4362
291.2660
32
A
1324.0686
215.6689
33
A
1341.3245
15.0807
34
A
1362.8768
0.6677
35
A
1472.4579
7.3344
36
A
1557.9292
30.0532
37
A
1618.6442
8.9367
38
A
1651.6699
20.1878
39
A
1665.0217
212.0430
40
A
3162.8038
8.0661
41
A
3163.1750
13.6062
42
A
3193.8352
4.2045
43
A
3194.8453
0.6395
44
A
3568.3715
32.5734
45
A
3666.3920
21.9336
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IF IT HAPPENS, IT MUST BE POSSIBLE. -- THE UNNAMED LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES"