WebMO Job Summary
249: HHe, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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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
C
v
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
None
Loop
Cycle
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