WebMO Job Summary
164748: C7H6NF3 ortho-trifluoromethylaniline, 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
-624.853163803 Hartree
ZPE
0.121356 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-624.722563 Hartree
Enthalpy
-624.721619 Hartree
Free Energy
-624.766529 Hartree
C
v
35.965 cal/mol-K
Entropy
94.522 cal/mol-K
Dipole Moment
2.8648 Debye
Server
class (165628)
CPU time
7572.1 sec
Geometry Sequence Energies
Step
Energy (au)
0
-624.830165525
1
-624.851355396
2
-624.852737881
3
-624.853092631
4
-624.853142567
5
-624.853160259
6
-624.853162988
7
-624.853163618
8
-624.853163803
9
-624.853163803
10
-624.853163803
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.89742
0.06329111855
b
0.93493
0.03118590795
c
0.70441
0.02349658843
Partial Charges
Atom
Symbol
Charge
1
C
1.061527
2
C
0.721541
3
C
-0.464313
4
C
-0.101552
5
C
-0.171870
6
C
-0.121656
7
C
-0.309982
8
N
-0.473743
9
H
0.228321
10
H
0.224172
11
H
0.074526
12
H
0.087916
13
H
0.085748
14
H
0.105592
15
F
-0.309420
16
F
-0.285326
17
F
-0.351477
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
47.5751
0.2995
2
A
117.2979
0.2529
3
A
198.5202
2.1017
4
A
212.2580
3.2541
5
A
320.6320
1.0769
6
A
331.6732
12.5178
7
A
352.1831
1.2497
8
A
359.8988
6.2693
9
A
460.0531
8.2875
10
A
464.3709
16.5774
11
A
509.1823
188.9165
12
A
542.5071
53.9263
13
A
555.9730
1.8608
14
A
583.7568
3.6776
15
A
598.3901
0.1146
16
A
659.4715
19.0986
17
A
749.0516
0.9569
18
A
759.3843
79.0318
19
A
761.1647
3.2423
20
A
855.9302
2.7533
21
A
863.2111
0.4840
22
A
958.0479
8.4464
23
A
981.6884
0.3992
24
A
1037.3131
93.9849
25
A
1072.7522
219.3094
26
A
1073.2038
55.6053
27
A
1083.0351
65.4710
28
A
1123.9251
141.1013
29
A
1185.0491
4.8082
30
A
1190.3108
17.8799
31
A
1291.2363
84.6316
32
A
1306.8072
217.1824
33
A
1348.6450
33.6035
34
A
1354.6130
44.6410
35
A
1499.0722
73.0277
36
A
1531.7203
53.7223
37
A
1617.2543
28.4195
38
A
1651.1880
57.8071
39
A
1674.6337
119.5228
40
A
3157.0644
8.1755
41
A
3175.0563
10.1164
42
A
3191.0267
6.2617
43
A
3206.8703
3.9690
44
A
3579.1691
41.7083
45
A
3676.8999
38.7606
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IT IS DOUBTED WHETHER A MAN EVER BRINGS HIS FACULTIES TO BEAR WITH THEIR FULL FORCE ON A SUBJECT UNTIL HE WRITES UPON IT. -- CICERO