WebMO Job Summary

556631: C8H10N(+1) phenylacetaldehyde iminium in water, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry C8H10N(1+)
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -365.462198788 Hartree
ZPE 0.165082 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -365.289097 Hartree
Enthalpy -365.288153 Hartree
Free Energy -365.330808 Hartree
Cv 30.549 cal/mol-K
Entropy 89.775 cal/mol-K
Dipole Moment 10.3622 Debye
Server batch (569694)
CPU time 3735.7 sec

Geometry Sequence Energies

Step Energy  
0 -365.450108638  
1 -365.461628456  
2 -365.462122431  
3 -365.462170660  
4 -365.462191199  
5 -365.462197794  
6 -365.462199855  
7 -365.462199143  
8 -365.462198788  
9 -365.462198788  
10 -365.462198788  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.42145 0.11412728735
b 1.08138 0.03607095413
c 1.00939 0.03366962621

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 28.6133 3.9368
2 A 106.0367 9.9267
3 A 151.3930 0.1734
4 A 253.8946 18.3411
5 A 329.0022 4.4049
6 A 416.0016 0.0025
7 A 457.8622 4.5704
8 A 495.5601 14.3301
9 A 588.2551 18.5147
10 A 633.8808 0.0166
11 A 659.7544 5.4458
12 A 716.1030 42.2853
13 A 766.4942 21.3414
14 A 833.1971 12.4850
15 A 842.6347 243.3986
16 A 866.0632 2.1523
17 A 931.3323 9.0205
18 A 939.3945 4.4717
19 A 948.3814 13.6401
20 A 982.0222 0.1064
21 A 1013.0400 0.3216
22 A 1017.3693 1.6784
23 A 1056.7327 2.8750
24 A 1101.4589 11.4238
25 A 1117.7445 2.5087
26 A 1162.9383 45.8889
27 A 1191.0565 0.0027
28 A 1212.5375 0.1864
29 A 1225.7643 2.3611
30 A 1230.2575 1.7537
31 A 1356.7045 1.9734
32 A 1373.0850 0.9476
33 A 1385.5839 42.8012
34 A 1427.9211 25.7426
35 A 1444.2772 47.5983
36 A 1499.6976 9.1788
37 A 1545.0845 12.3112
38 A 1600.5068 18.5124
39 A 1640.9450 1.8849
40 A 1661.4265 0.6464
41 A 1766.0167 221.7144
42 A 3043.6890 21.6152
43 A 3071.0801 0.5268
44 A 3190.2737 5.9592
45 A 3191.8922 4.5157
46 A 3200.6487 12.6470
47 A 3210.0425 41.6354
48 A 3219.3192 19.4027
49 A 3232.4716 0.7730
50 A 3502.3588 151.2777
51 A 3625.0153 257.1985
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

MODELS ARE TO BE USED, NOT BELIEVED. -- PARAPHRASED BY H. THIEL IN "PRINCIPLES OF ECONOMETRICS"