WebMO Job Summary

401918: H4Al(-1), 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 AlH4(1-)
Symmetry TD
Basis 6-311+G(2d,p)
RB3LYP Energy -244.88458701 Hartree
ZPE 0.024103 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -244.857217 Hartree
Enthalpy -244.856273 Hartree
Free Energy -244.880001 Hartree
Cv 9.563 cal/mol-K
Entropy 49.939 cal/mol-K
Dipole Moment 0.0000 Debye
Server batch (413090)
CPU time 14.7 sec

Geometry Sequence Energies

Step Energy  
0 -244.864939629  
1 -244.881270245  
2 -244.884587010  
3 -244.884587010  
4 -244.884587010  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 69.84097 2.32964399658
b 69.84097 2.32964399658
c 69.84097 2.32964399658

Partial Charges

Atom Symbol Charge
1 Al 0.365442  
2 H -0.341361  
3 H -0.341361  
4 H -0.341361  
5 H -0.341361  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 E 767.9209 0.0000
2 E 767.9209 0.0000
3 T2 784.8570 446.4978
4 T2 784.8570 446.4978
5 T2 784.8570 446.4978
6 T2 1650.7698 618.0835
7 T2 1650.7698 618.0835
8 T2 1650.7698 618.0834
9 A1 1737.1594 0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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