WebMO Job Summary

312: H4Bminus, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry BH4(1-)
Symmetry TD
Basis 6-31G(d)
RB3LYP Energy -27.2471136353 Hartree
ZPE 0.034201 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -27.209983 Hartree
Enthalpy -27.209039 Hartree
Free Energy -27.230517 Hartree
Cv 7.111 cal/mol-K
Entropy 45.205 cal/mol-K
Dipole Moment 0.0000 Debye
Server localhost (416)
CPU time 3.9 sec

Geometry Sequence Energies

Step Energy  
0 -27.2471136353  
1 -27.2471136353  
2 -27.2471136353  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 122.05026 4.07115845456
b 122.05026 4.07115845456
c 122.05026 4.07115845456

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 T2 1126.2947 45.5079
2 T2 1126.2947 45.5079
3 T2 1126.2947 45.5079
4 E 1240.7272 0.0000
5 E 1240.7272 0.0000
6 T2 2285.4580 506.9245
7 T2 2285.4580 506.9245
8 T2 2285.4580 506.9245
9 A1 2295.9458 0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

THE LARGE PRINT GIVETH, AND THE SMALL PRINT TAKETH AWAY. -- TOM WAITS