WebMO Job Summary
387995: He2 helium dimer, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ EmpiricalDispersion=GD3BJ
Method
B3LYP
Stoichiometry
He
2
Symmetry
D*H
Basis
6-311+G(2d,p)
RB3LYP Energy
-5.82605933204 Hartree
ZPE
0.000095 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-5.822751 Hartree
Enthalpy
-5.821807 Hartree
Free Energy
-5.844867 Hartree
C
v
6.948 cal/mol-K
Entropy
48.533 cal/mol-K
Dipole Moment
0.0000 Debye
Server
class (389574)
CPU time
42.8 sec
Geometry Sequence Energies
Step
Energy (au)
0
-5.82605933204
1
-5.82605933204
2
-5.82605933204
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
30.5893689
1.02035151598
c
30.5893689
1.02035151598
Partial Charges
Atom
Symbol
Charge
1
He
-0.000000
2
He
-0.000000
Vibrational Modes
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Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
SGG
41.7734
0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
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