WebMO Job Summary

249: HHe, Optimize + Vib Freq - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry HHe(1+)
Symmetry C*V
Basis 6-31G(d)
RB3LYP Energy -2.96987189337 Hartree
ZPE 0.007014 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -2.960498 Hartree
Enthalpy -2.959553 Hartree
Free Energy -2.976843 Hartree
Cv 4.968 cal/mol-K
Entropy 36.389 cal/mol-K
Dipole Moment 1.3675 Debye
Server localhost (1594)
CPU time 3.3 sec

Geometry Sequence Energies

Step Energy  
0 -2.96802819671  
1 -2.96986180896  
2 -2.96987189337  
3 -2.96987189337  
4 -2.96987189337  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.0000000 0.00000000000
b 1011.1341780 33.72780572085
c 1011.1341780 33.72780572085

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 SG 3078.7493 942.7097
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

THERE IS SOMETHING FASCINATING ABOUT SCIENCE. ONE GETS SUCH WHOLESALE CONJECTURE OUT OF SUCH TRIFLING INVESTMENTS. -- MARK TWAIN