WebMO Job Summary

33032: C6H7ON 4-aminophenol, Optimize + Vib Freq - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity
Method B3LYP
Stoichiometry C6H7NO
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -362.95153217 Hartree
ZPE 0.120543 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -362.823919 Hartree
Enthalpy -362.822975 Hartree
Free Energy -362.861751 Hartree
Cv 27.966 cal/mol-K
Entropy 81.611 cal/mol-K
Dipole Moment 2.7049 Debye
Server class (33301)
CPU time 3125.2 sec

Geometry Sequence Energies

Step Energy (au)  
0 -362.933339590  
1 -362.951215256  
2 -362.951498403  
3 -362.951521869  
4 -362.951531265  
5 -362.951532025  
6 -362.951532170  
7 -362.951532170  
8 -362.951532170  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.61051 0.18714646918
b 1.47383 0.04916167704
c 1.16870 0.03898363581

Partial Charges

Atom Symbol Charge
1 N -0.565666  
2 C 0.374377  
3 C -0.292390  
4 C -0.085807  
5 C 0.117205  
6 C 0.000823  
7 C -0.256677  
8 H 0.101883  
9 H 0.106876  
10 O -0.506957  
11 H 0.304471  
12 H 0.103428  
13 H 0.101967  
14 H 0.248150  
15 H 0.248316  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 149.4629 4.1232
2 A 267.7820 42.6549
3 A 280.5177 159.0938
4 A 328.2953 6.1743
5 A 355.9505 8.8141
6 A 424.1263 2.8187
7 A 436.9153 9.0860
8 A 473.6648 0.9688
9 A 512.9052 83.2806
10 A 659.4591 0.4128
11 A 666.0196 467.9197
12 A 721.5179 65.4992
13 A 773.5207 9.5026
14 A 806.9934 6.1015
15 A 838.8816 127.1691
16 A 856.5598 17.1505
17 A 929.6910 0.5865
18 A 948.9515 0.0192
19 A 1024.3120 0.3819
20 A 1089.4670 17.3407
21 A 1145.2898 29.0068
22 A 1182.5315 243.9854
23 A 1191.8829 38.7262
24 A 1256.7546 181.5732
25 A 1277.7297 66.7810
26 A 1346.7797 27.4112
27 A 1367.5792 26.6500
28 A 1484.8188 28.4491
29 A 1539.5911 356.6106
30 A 1633.1606 1.7358
31 A 1650.2854 42.5432
32 A 1656.0319 34.0118
33 A 3154.1853 27.6553
34 A 3161.1885 18.0883
35 A 3169.8086 17.5188
36 A 3182.0164 10.5335
37 A 3535.1452 24.4572
38 A 3620.8902 28.2668
39 A 3811.4680 125.3585
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

THE THINKER DIES, BUT HIS THOUGHTS ARE BEYOND THE REACH OF DESTRUCTION. MEN ARE MORTAL; BUT IDEAS ARE IMMORTAL. -- WALTER LIPPMANN