WebMO Job Summary

200413: N-protonated 4-aminophenol, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N MP2/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C6H8NO(1+)
Symmetry C1
Basis 6-31G(d)
RHF Energy -360.940159282 Hartree
MP2 Energy -362.03864519111 Hartree
ZPE 0.136150 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -361.894903 Hartree
Enthalpy -361.893959 Hartree
Free Energy -361.934625 Hartree
Cv 28.594 cal/mol-K
Entropy 85.589 cal/mol-K
Dipole Moment 9.4848 Debye
Server batch (202802)
CPU time 6775.6 sec

Geometry Sequence Energies

Step Energy  
0 -360.862140166  
1 -360.911155003  
2 -360.938641701  
3 -360.938438235  
4 -360.939205349  
5 -360.939980379  
6 -360.940125718  
7 -360.940159282  
8 -360.940159282  
9 -360.940159282  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.39383 0.17991880236
b 1.43677 0.04792548851
c 1.14174 0.03808434701

Partial Charges

Atom Symbol Charge
1 N -0.895180  
2 C 0.110738  
3 C -0.182127  
4 C -0.235337  
5 C 0.442890  
6 C -0.275544  
7 C -0.179008  
8 H 0.255593  
9 H 0.252918  
10 O -0.729135  
11 H 0.480696  
12 H 0.278424  
13 H 0.256703  
14 H 0.472217  
15 H 0.471992  
16 H 0.474160  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 46.6834 0.4023
2 A 138.9397 16.9083
3 A 308.6391 18.9097
4 A 316.4941 11.9072
5 A 396.4351 141.2248
6 A 400.4629 0.1298
7 A 414.0100 1.2466
8 A 429.9863 12.1350
9 A 464.7757 9.9853
10 A 516.1465 20.1154
11 A 650.5161 0.6638
12 A 748.8868 1.9570
13 A 769.1878 31.8048
14 A 784.9470 37.3047
15 A 841.7198 0.9469
16 A 864.7760 1.4579
17 A 882.6441 0.1364
18 A 1036.1371 1.0854
19 A 1043.3862 9.9351
20 A 1098.5011 29.6974
21 A 1163.5136 28.4160
22 A 1209.7523 4.5444
23 A 1222.9645 182.9988
24 A 1229.3743 2.5286
25 A 1355.8182 90.3957
26 A 1380.5748 17.2086
27 A 1503.2975 34.7153
28 A 1514.3961 13.9651
29 A 1560.5044 209.0363
30 A 1581.8500 18.0120
31 A 1675.1089 39.6878
32 A 1692.0540 67.3765
33 A 1708.7063 58.5609
34 A 1725.2740 41.4055
35 A 3222.8248 2.0122
36 A 3226.0665 0.4919
37 A 3241.7450 0.6177
38 A 3268.0525 3.5758
39 A 3392.5031 69.2545
40 A 3491.0861 128.1031
41 A 3507.0749 99.8773
42 A 3737.3324 131.3342
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

KEEP CLOSE TO NATURES HEART, YOURSELF; AND BREAK CLEAR AWAY, ONCE IN A WHILE, AND CLIMB A MOUNTAIN OR SPEND A WEEK IN THE WOODS. WASH YOUR SPIRIT CLEAN... -- JOHN MUIR