WebMO Job Summary

379142: C4H9(-1) n-butyl anion, Optimize + Vib Freq 12 proc + 10 - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C4H9(1-)
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -157.744308879 Hartree
ZPE 0.114715 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -157.623861 Hartree
Enthalpy -157.622917 Hartree
Free Energy -157.657471 Hartree
Cv 19.579 cal/mol-K
Entropy 72.725 cal/mol-K
Dipole Moment 6.8934 Debye
Server batch (390326)
CPU time 1045.6 sec

Geometry Sequence Energies

Step Energy  
0 -157.733496400  
1 -157.743044228  
2 -157.744215067  
3 -157.744290557  
4 -157.744305025  
5 -157.744308471  
6 -157.744308879  
7 -157.744308879  
8 -157.744308879  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 24.98556 0.83342857144
b 3.71479 0.12391205652
c 3.48496 0.11624575292

Partial Charges

Atom Symbol Charge
1 C -0.432243  
2 C -0.185377  
3 C -0.181142  
4 C -0.538057  
5 H -0.059514  
6 H -0.055487  
7 H 0.033816  
8 H -0.031663  
9 H 0.077288  
10 H 0.085408  
11 H 0.079436  
12 H 0.104752  
13 H 0.102784  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 119.9068 8.0691
2 A 226.0879 1.0535
3 A 243.8919 2.5579
4 A 310.6529 20.8396
5 A 451.9493 37.1521
6 A 757.5942 3.7766
7 A 797.1989 133.8633
8 A 834.9846 5.8816
9 A 879.5034 31.8379
10 A 986.3642 6.7529
11 A 1002.0725 0.5062
12 A 1033.9340 0.1126
13 A 1120.2929 1.4379
14 A 1225.2926 4.6896
15 A 1256.7425 21.9352
16 A 1300.8090 4.7273
17 A 1322.8421 45.3323
18 A 1376.1846 29.4249
19 A 1407.9219 2.8927
20 A 1480.6575 25.9169
21 A 1500.7739 7.3035
22 A 1518.3034 7.1611
23 A 1521.0040 2.6503
24 A 1537.7255 1.0863
25 A 2496.8765 628.3111
26 A 2787.4242 250.1539
27 A 2821.3554 291.5024
28 A 2894.6836 170.5911
29 A 2987.4084 79.5702
30 A 2997.6692 71.9975
31 A 3040.1779 19.8143
32 A 3047.3342 111.2502
33 A 3068.4184 131.7933
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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