WebMO Job Summary

384989: C7H9ON 4-aminoanisole (toluene 383), Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=toluene) Temperature=383
Method B3LYP
Stoichiometry C7H9NO
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -402.255061785 Hartree
ZPE 0.148818 Hartree
Conditions 383.000K, 1.00000 atm
Internal Energy -402.092848 Hartree
Enthalpy -402.091635 Hartree
Free Energy -402.151856 Hartree
Cv 40.776 cal/mol-K
Entropy 98.667 cal/mol-K
Dipole Moment 1.9283 Debye
Server class (386572)
CPU time 4121.3 sec

Geometry Sequence Energies

Step Energy (au)  
0 -402.255049944  
1 -402.255060360  
2 -402.255061785  
3 -402.255061785  
4 -402.255061785  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.88422 0.16292004250
b 0.98703 0.03292377689
c 0.82613 0.02755673060

Partial Charges

Atom Symbol Charge
1 C -0.146457  
2 O -0.477460  
3 C 0.323587  
4 C 0.014467  
5 C -0.368044  
6 C 0.340442  
7 C -0.083259  
8 C -0.290835  
9 H 0.095497  
10 H 0.084585  
11 N -0.536158  
12 H 0.231175  
13 H 0.230559  
14 H 0.081969  
15 H 0.095094  
16 H 0.138428  
17 H 0.132683  
18 H 0.133726  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 73.6900 5.8838
2 A 149.2039 0.9706
3 A 231.4103 3.3565
4 A 240.6846 27.3373
5 A 245.2811 1.4157
6 A 363.5328 10.4342
7 A 370.0205 1.5373
8 A 427.3170 0.5526
9 A 432.5385 1.2904
10 A 517.4559 56.6333
11 A 533.8284 2.1934
12 A 654.7914 263.8381
13 A 657.5040 126.2617
14 A 721.9321 25.7500
15 A 749.5990 7.6118
16 A 803.8808 5.7844
17 A 835.7966 88.2208
18 A 851.8024 13.7103
19 A 920.2640 0.4949
20 A 947.0726 0.1865
21 A 1024.0947 0.1745
22 A 1056.4707 81.4102
23 A 1092.7061 6.1083
24 A 1149.8021 17.8394
25 A 1170.6733 1.2390
26 A 1197.1999 3.6768
27 A 1202.5110 25.3624
28 A 1258.4927 371.9941
29 A 1281.6904 31.2710
30 A 1330.8379 22.8534
31 A 1359.9013 13.3010
32 A 1470.8359 1.1167
33 A 1474.3519 13.5607
34 A 1488.8029 9.9772
35 A 1502.5554 42.5860
36 A 1543.9965 306.7628
37 A 1622.2358 3.5253
38 A 1651.5078 39.8726
39 A 1660.2289 30.5444
40 A 3002.1324 70.0699
41 A 3057.1567 45.7739
42 A 3127.7667 26.2104
43 A 3157.3376 18.2870
44 A 3157.9047 21.1167
45 A 3183.6243 7.9462
46 A 3202.2569 7.8365
47 A 3540.4694 16.1186
48 A 3628.4626 18.6459
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

FLOATING POINT NUMBERS ARE LIKE SANDPILES: EVERY TIME THAT YOU MOVE ONE, YOU LOSE A LITTLE SAND AND YOU PICK UP A LITTLE DIRT.