WebMO Job Summary
165344: C7H6NF3 para-trifluoromethylaniline Cs, Optimize + Vib Freq - Gaussian
Raw Output
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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
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-624.855318892 Hartree
ZPE
0.121092 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-624.724805 Hartree
Enthalpy
-624.723861 Hartree
Free Energy
-624.770718 Hartree
C
v
36.059 cal/mol-K
Entropy
98.619 cal/mol-K
Dipole Moment
4.8483 Debye
Server
class (166224)
CPU time
2828.9 sec
Geometry Sequence Energies
Step
Energy (au)
0
-624.855318353
1
-624.855318892
2
-624.855318892
3
-624.855318892
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.82153
0.09411611015
b
0.62701
0.02091480233
c
0.56421
0.01882001982
Partial Charges
Atom
Symbol
Charge
1
C
0.978135
2
C
0.117346
3
C
-0.375467
4
C
-0.033878
5
C
0.308710
6
C
-0.033878
7
C
-0.375467
8
H
0.105805
9
H
0.077601
10
N
-0.485391
11
H
0.223908
12
H
0.223908
13
H
0.077601
14
H
0.105805
15
F
-0.282026
16
F
-0.316356
17
F
-0.316356
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
9.5674
0.3325
2
A'
92.4973
0.6466
3
A"
176.9881
0.0649
4
A'
224.2320
1.2572
5
A'
311.2553
3.5391
6
A"
323.7703
16.3304
7
A"
358.9632
0.8722
8
A'
401.8130
21.8349
9
A"
417.1923
0.1076
10
A"
426.5483
1.3714
11
A'
499.9576
95.0546
12
A'
537.6911
262.6364
13
A"
569.4366
0.2876
14
A'
586.9734
15.0405
15
A'
609.7265
5.4542
16
A"
655.3593
1.2733
17
A'
745.3047
0.2835
18
A'
749.5195
0.2495
19
A"
822.3982
0.0129
20
A'
839.9593
50.9771
21
A'
847.3995
23.7152
22
A'
961.8215
6.3561
23
A"
968.6883
0.0789
24
A'
1026.9985
19.2894
25
A'
1072.5221
165.7791
26
A"
1075.0445
35.5551
27
A'
1091.5907
219.5636
28
A"
1127.3521
164.0530
29
A"
1164.2124
12.8961
30
A'
1207.2216
67.9107
31
A'
1308.5474
287.4393
32
A'
1324.2998
219.8840
33
A"
1341.4061
15.1324
34
A"
1362.8950
0.7008
35
A"
1472.5550
7.3680
36
A'
1558.0842
30.0574
37
A"
1618.7608
8.9410
38
A'
1651.5105
19.6149
39
A'
1665.2840
212.0830
40
A"
3162.8157
8.0199
41
A'
3163.1800
13.6031
42
A"
3193.7856
4.8353
43
A'
3194.5257
0.0163
44
A'
3567.8541
32.3703
45
A"
3665.8047
21.8508
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
TO ERR IS HUMAN - AND TO BLAME IT ON A COMPUTER IS EVEN MORE SO.