WebMO Job Summary

611582: C7H6ON(+1) 4-aminobenzonium, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry C7H6NO(1+)
Symmetry C2V
Basis 6-311+G(2d,p)
RB3LYP Energy -400.195354325 Hartree
ZPE 0.116236 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -400.071673 Hartree
Enthalpy -400.070728 Hartree
Free Energy -400.110446 Hartree
Cv 28.804 cal/mol-K
Entropy 83.593 cal/mol-K
Dipole Moment 2.9836 Debye
Server batch (624863)
CPU time 4336.4 sec

Geometry Sequence Energies

Step Energy  
0 -400.139787054  
1 -400.182064201  
2 -400.194614659  
3 -400.195312301  
4 -400.195351597  
5 -400.195354325  
6 -400.195354325  
7 -400.195354325  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.39452 0.17994181828
b 0.98628 0.03289875958
c 0.83383 0.02781357495

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 B1 90.6814 0.7668
2 B2 146.4924 0.7917
3 B1 232.6935 2.3868
4 A2 394.0986 0.0000
5 B2 397.9391 2.1410
6 A1 410.8382 2.1858
7 B1 468.5333 197.7314
8 B1 486.7449 9.3773
9 A2 551.9853 0.0000
10 B1 575.0709 27.7685
11 B2 609.3831 2.8447
12 B2 675.8477 0.6289
13 A1 719.7348 9.8710
14 B1 726.3143 1.3754
15 A2 811.8832 0.0000
16 A1 835.3961 8.9209
17 B1 849.6503 56.8613
18 A2 980.8303 0.0000
19 B1 986.1589 0.0470
20 A1 1000.3600 0.2748
21 B2 1045.3880 0.0206
22 B2 1176.5290 3.0993
23 A1 1209.3250 177.3748
24 A1 1286.9716 44.6984
25 B2 1329.0433 6.8751
26 B2 1381.9353 0.0527
27 A1 1405.5763 95.1663
28 B2 1515.5720 23.4405
29 A1 1546.0679 31.0952
30 B2 1553.6274 2.0846
31 A1 1650.3383 442.6315
32 A1 1682.1396 429.6804
33 A1 2251.1283 1392.8220
34 B2 3186.5883 0.3789
35 A1 3186.6279 0.0746
36 B2 3204.2443 5.5382
37 A1 3204.6637 1.9413
38 A1 3571.3777 274.2150
39 B2 3683.7197 81.0125
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

LENDING MONEY TO FRIENDS CAUSES THEM TO LOSE THEIR MEMORIES. -- PETER'S THEORY OF RECIPROCAL INHIBITION OF FISCAL RECALL