WebMO Job Summary

417772: C3H9N (R)-ethylmethylamine, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C3H9N
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -174.4778605 Hartree
ZPE 0.121781 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -174.350524 Hartree
Enthalpy -174.349580 Hartree
Free Energy -174.383933 Hartree
Cv 18.566 cal/mol-K
Entropy 72.302 cal/mol-K
Dipole Moment 0.9870 Debye
Server batch (428938)
CPU time 531.9 sec

Geometry Sequence Energies

Step Energy  
0 -174.474460207  
1 -174.477431264  
2 -174.477703594  
3 -174.477848867  
4 -174.477857584  
5 -174.477860163  
6 -174.477860412  
7 -174.477860500  
8 -174.477860500  
9 -174.477860500  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 14.91070 0.49736741543
b 4.92615 0.16431867676
c 4.25383 0.14189249551

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 117.5127 1.5689
2 A 220.3199 0.4647
3 A 258.6914 0.7199
4 A 365.3734 1.8732
5 A 449.8966 16.1191
6 A 786.6587 101.4453
7 A 817.4992 6.0484
8 A 869.1288 1.0098
9 A 1011.8918 1.6531
10 A 1064.9343 6.0378
11 A 1123.2546 0.8644
12 A 1169.7058 8.5748
13 A 1190.0311 38.0199
14 A 1238.2132 4.1922
15 A 1340.3425 6.7315
16 A 1410.7741 17.0192
17 A 1435.2204 14.9902
18 A 1481.9019 0.3649
19 A 1512.4916 7.6326
20 A 1516.1877 3.2756
21 A 1520.0335 2.5948
22 A 1529.7600 2.9970
23 A 1543.3383 0.9218
24 A 1548.6271 7.9313
25 A 2921.9653 80.5879
26 A 2943.1424 114.7336
27 A 3052.5891 17.7135
28 A 3066.6708 31.8742
29 A 3081.8950 32.8741
30 A 3116.1292 57.2340
31 A 3122.7609 22.6635
32 A 3129.9491 37.6724
33 A 3498.7779 1.5618
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

LET US REMEMBER, PLEASE, THAT THE SEARCH FOR THE CONSTITUTION OF THE WORLD IS ONE OF THE GREATEST AND NOBLEST PROBLEMS PRESENTED BY NATURE. -- GALILEO