WebMO Job Summary
198947: C7H6NF3 para-trifluoromethylaniline 2 Cs, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
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
-624.855304909 Hartree
ZPE
0.121077 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-624.724801 Hartree
Enthalpy
-624.723856 Hartree
Free Energy
-624.770758 Hartree
C
v
36.076 cal/mol-K
Entropy
98.712 cal/mol-K
Dipole Moment
4.9002 Debye
Server
class (200013)
CPU time
3333.6 sec
Geometry Sequence Energies
Step
Energy (au)
0
-624.854549982
1
-624.855258878
2
-624.855300845
3
-624.855304508
4
-624.855304909
5
-624.855304909
6
-624.855304909
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.82151
0.09411544302
b
0.62701
0.02091480233
c
0.56421
0.01882001982
Partial Charges
Atom
Symbol
Charge
1
C
0.980222
2
C
0.127434
3
C
-0.374111
4
C
-0.045511
5
C
0.318373
6
C
-0.045511
7
C
-0.374111
8
H
0.105857
9
H
0.077443
10
N
-0.486707
11
H
0.224018
12
H
0.224018
13
H
0.077443
14
H
0.105857
15
F
-0.317222
16
F
-0.280270
17
F
-0.317222
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
9.2005
0.0802
2
A'
92.4447
0.5867
3
A"
177.0458
0.0910
4
A'
224.2269
3.0450
5
A'
311.2021
2.5635
6
A"
324.0856
15.8576
7
A"
358.9025
0.8819
8
A'
402.9363
7.4246
9
A"
416.8916
0.8076
10
A"
426.8761
0.7815
11
A'
496.1113
157.2350
12
A'
532.4968
213.1111
13
A"
569.3758
0.3109
14
A'
588.2580
7.2607
15
A'
609.3758
8.0035
16
A"
655.3452
1.2888
17
A'
746.0095
0.0515
18
A'
747.9298
3.6023
19
A"
822.2554
0.2726
20
A'
839.7458
48.2288
21
A'
848.0599
23.7434
22
A'
961.7541
6.8028
23
A"
968.5146
0.1467
24
A'
1026.9005
18.1524
25
A'
1073.0268
163.8455
26
A"
1074.2510
35.5511
27
A'
1091.8763
225.9635
28
A"
1126.6172
164.7510
29
A"
1163.9808
12.0898
30
A'
1207.2001
67.8665
31
A'
1309.0186
295.2988
32
A'
1324.3260
212.5918
33
A"
1341.3545
15.1704
34
A"
1362.7616
0.6907
35
A"
1472.5429
7.2858
36
A'
1558.1215
30.0682
37
A"
1618.5898
9.0083
38
A'
1651.6865
19.4137
39
A'
1665.0791
214.4676
40
A"
3162.6128
8.0652
41
A'
3162.9817
13.6468
42
A"
3193.6688
4.8484
43
A'
3194.4077
0.0141
44
A'
3569.1460
33.0766
45
A"
3667.5137
22.1408
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
Change starts when someone sees the next step. -- William Drayton