WebMO Job Summary

200414: O-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 -360.88894196 Hartree
MP2 Energy -361.98563256305 Hartree
ZPE 0.133096 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -361.844668 Hartree
Enthalpy -361.843724 Hartree
Free Energy -361.883989 Hartree
Cv 30.840 cal/mol-K
Entropy 84.744 cal/mol-K
Dipole Moment 6.5204 Debye
Server batch (202803)
CPU time 8121.5 sec

Geometry Sequence Energies

Step Energy  
0 -360.850754659  
1 -360.878955787  
2 -360.881874270  
3 -360.883182891  
4 -360.885630496  
5 -360.888352667  
6 -360.888236938  
7 -360.887243711  
8 -360.889060133  
9 -360.888950246  
10 -360.888941960  
11 -360.888941960  
12 -360.888941960  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.38473 0.17961525903
b 1.42733 0.04761060400
c 1.13542 0.03787353450

Partial Charges

Atom Symbol Charge
1 C -0.151520  
2 C 0.181884  
3 C -0.180865  
4 C -0.257006  
5 C 0.377700  
6 C -0.261022  
7 H 0.254489  
8 N -0.916256  
9 H 0.403230  
10 H 0.404124  
11 H 0.254038  
12 H 0.261651  
13 O -0.768538  
14 H 0.558853  
15 H 0.558492  
16 H 0.280745  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 131.9072 32.4363
2 A 172.8086 53.3186
3 A 286.6169 5.0449
4 A 315.5738 20.1240
5 A 376.4450 14.2082
6 A 387.6592 37.3032
7 A 404.5289 10.8029
8 A 413.7575 352.9033
9 A 415.8487 17.5702
10 A 458.4231 2.1658
11 A 510.9752 25.4307
12 A 642.1747 3.1269
13 A 711.4866 92.8408
14 A 753.0566 39.7147
15 A 755.5771 206.4005
16 A 770.2610 37.2387
17 A 843.2969 5.1760
18 A 852.1101 3.9442
19 A 868.8155 1.5754
20 A 1020.7846 4.2213
21 A 1069.0320 4.5264
22 A 1089.0113 0.3776
23 A 1124.1596 6.7028
24 A 1179.0638 14.1897
25 A 1226.9848 18.0190
26 A 1359.7900 0.3069
27 A 1388.0347 45.8947
28 A 1482.8353 1.6340
29 A 1513.6773 0.0959
30 A 1561.1348 120.1747
31 A 1666.1893 51.3079
32 A 1675.2738 38.1455
33 A 1716.2970 37.2014
34 A 1719.8121 273.6583
35 A 3234.6652 1.2191
36 A 3243.6684 0.3092
37 A 3248.1712 0.8028
38 A 3264.1846 3.9176
39 A 3566.0306 308.7094
40 A 3611.7954 120.8902
41 A 3662.3428 334.0090
42 A 3728.2361 51.2529
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

THE DIFFICULTY IN SCIENCE IS OFTEN NOT SO MUCH HOW TO MAKE A DISCOVERY BUT RATHER TO KNOW ONE HAS MADE IT. -- J. D. BERNAL