WebMO Job Summary

106814: C7H9ON 4-aminoanisole, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Method B3LYP
Stoichiometry C7H9NO
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -402.12143711 Hartree
ZPE 0.150118 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -401.962942 Hartree
Enthalpy -401.961998 Hartree
Free Energy -402.004151 Hartree
Cv 32.225 cal/mol-K
Entropy 88.717 cal/mol-K
Dipole Moment 1.8133 Debye
Server class (107570)
CPU time 848.2 sec

Geometry Sequence Energies

Step Energy (au)  
0 -402.099706481  
1 -402.121087230  
2 -402.121392182  
3 -402.121423656  
4 -402.121435276  
5 -402.121436472  
6 -402.121436791  
7 -402.121436964  
8 -402.121437070  
9 -402.121437110  
10 -402.121437110  
11 -402.121437110  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.85732 0.16202275509
b 0.98448 0.03283871804
c 0.82361 0.02747267244

Partial Charges

Atom Symbol Charge
1 C -0.210092  
2 O -0.513676  
3 C 0.366737  
4 C -0.199812  
5 C -0.183096  
6 C 0.299054  
7 C -0.174303  
8 C -0.178034  
9 H 0.134229  
10 H 0.117873  
11 N -0.786475  
12 H 0.313783  
13 H 0.314240  
14 H 0.115440  
15 H 0.127075  
16 H 0.164829  
17 H 0.145424  
18 H 0.146802  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 74.23 (77.3266) 4.9544
2 A 149.03 (155.2377) 1.0758
3 A 222.77 (232.0510) 2.6095
4 A 229.45 (239.0109) 23.9376
5 A 246.03 (256.2859) 0.4187
6 A 353.41 (368.1324) 0.9572
7 A 356.59 (371.4444) 9.4567
8 A 407.42 (424.3963) 0.6475
9 A 413.38 (430.6026) 0.6962
10 A 503.33 (524.3027) 27.1834
11 A 511.10 (532.3938) 2.3609
12 A 630.78 (657.0603) 2.6401
13 A 643.48 (670.2954) 324.8637
14 A 687.27 (715.9038) 47.2411
15 A 726.43 (756.6934) 9.5116
16 A 776.16 (808.5022) 7.9878
17 A 801.31 (834.7025) 73.3305
18 A 824.02 (858.3552) 8.6266
19 A 874.18 (910.6048) 0.3528
20 A 898.48 (935.9150) 0.3716
21 A 986.28 (1027.3706) 0.1915
22 A 1042.09 (1085.5152) 53.5816
23 A 1060.34 (1104.5228) 6.0199
24 A 1116.71 (1163.2403) 9.6197
25 A 1139.02 (1186.4835) 0.8022
26 A 1160.09 (1208.4310) 2.0937
27 A 1170.11 (1218.8644) 9.2115
28 A 1235.98 (1287.4803) 297.7518
29 A 1259.44 (1311.9170) 0.0506
30 A 1294.07 (1347.9879) 14.4280
31 A 1324.70 (1379.8960) 26.0319
32 A 1429.03 (1488.5699) 0.4968
33 A 1440.36 (1500.3767) 21.1903
34 A 1458.48 (1519.2506) 4.7609
35 A 1475.46 (1536.9402) 48.8967
36 A 1506.79 (1569.5760) 203.4420
37 A 1577.28 (1642.9971) 4.1346
38 A 1614.64 (1681.9217) 16.1429
39 A 1629.65 (1697.5504) 44.2960
40 A 2893.97 (3014.5525) 61.8134
41 A 2946.14 (3068.9008) 52.5366
42 A 3023.65 (3149.6357) 31.2496
43 A 3046.64 (3173.5863) 20.2918
44 A 3048.36 (3175.3711) 21.6806
45 A 3082.88 (3211.3299) 8.5963
46 A 3092.13 (3220.9679) 12.1396
47 A 3391.56 (3532.8725) 5.5867
48 A 3483.76 (3628.9156) 5.1494
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