WebMO Job Summary

164747: C7H6NF3 meta-trifluoromethylaniline, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Method B3LYP
Stoichiometry C7H6F3N
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -624.853663038 Hartree
ZPE 0.121102 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -624.723157 Hartree
Enthalpy -624.722213 Hartree
Free Energy -624.768758 Hartree
Cv 36.046 cal/mol-K
Entropy 97.962 cal/mol-K
Dipole Moment 4.0302 Debye
Server class (165627)
CPU time 9643.7 sec

Geometry Sequence Energies

Step Energy (au)  
0 -624.831734251  
1 -624.852906019  
2 -624.853605861  
3 -624.853651998  
4 -624.853660380  
5 -624.853661552  
6 -624.853661899  
7 -624.853662084  
8 -624.853662164  
9 -624.853662250  
10 -624.853662379  
11 -624.853662554  
12 -624.853662749  
13 -624.853662919  
14 -624.853663038  
15 -624.853663038  
16 -624.853663038  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.10815 0.07032031473
b 0.74271 0.02477413891
c 0.60846 0.02029604094

Partial Charges

Atom Symbol Charge
1 C 0.953205  
2 C -0.014990  
3 C -0.316436  
4 C -0.291150  
5 C 0.054978  
6 C 0.162243  
7 C 0.043319  
8 H 0.092762  
9 N -0.489865  
10 H 0.225163  
11 H 0.222883  
12 H 0.076642  
13 H 0.089611  
14 H 0.103156  
15 F -0.279329  
16 F -0.311286  
17 F -0.320906  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 11.5427 0.2728
2 A 125.3707 0.5476
3 A 173.8677 0.4626
4 A 219.8921 4.3516
5 A 298.2251 16.3475
6 A 315.5934 3.4357
7 A 330.2602 0.3170
8 A 355.5144 1.2399
9 A 435.7872 0.9579
10 A 458.5718 11.9769
11 A 516.1353 52.0020
12 A 537.9885 18.6269
13 A 570.4432 225.3619
14 A 577.5966 11.9861
15 A 650.5066 10.4241
16 A 667.6602 12.8110
17 A 709.3458 25.4518
18 A 748.2693 2.1118
19 A 798.2773 40.2115
20 A 884.0551 23.3124
21 A 896.0852 7.8254
22 A 908.7165 38.8242
23 A 977.9567 0.4891
24 A 1014.1057 9.3661
25 A 1076.2570 55.7256
26 A 1081.8340 60.5304
27 A 1099.7343 256.1194
28 A 1139.9095 34.2054
29 A 1151.7188 152.7436
30 A 1197.3843 4.0271
31 A 1263.4081 136.4465
32 A 1341.0403 227.2694
33 A 1344.5622 50.8755
34 A 1357.9066 23.2054
35 A 1495.9564 57.9176
36 A 1534.1825 19.6468
37 A 1631.9694 16.8755
38 A 1649.4728 13.4622
39 A 1663.3722 139.5036
40 A 3158.4778 9.6244
41 A 3178.3297 7.1996
42 A 3180.2002 6.9166
43 A 3208.8801 1.2175
44 A 3562.8349 25.3937
45 A 3658.5437 20.1425
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

THOSE WITH THE GOLD MAKE THE RULES. -- PETER'S GOLDEN RULE