WebMO Job Summary
395300: HeAr dimer, Optimize + Vib Freq - Gaussian
Raw Output
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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
ArHe
Symmetry
C*V
Basis
6-311+G(2d,p)
RB3LYP Energy
-530.467074707 Hartree
ZPE
0.000100 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-530.463767 Hartree
Enthalpy
-530.462822 Hartree
Free Energy
-530.489798 Hartree
C
v
6.948 cal/mol-K
Entropy
56.776 cal/mol-K
Dipole Moment
0.0207 Debye
Server
class (396873)
CPU time
151.3 sec
Geometry Sequence Energies
Step
Energy (au)
0
-530.466758488
1
-530.466826977
2
-530.467063719
3
-530.467067859
4
-530.467073245
5
-530.467074707
6
-530.467074707
7
-530.467074707
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
11.8465819
0.39515943727
c
11.8465819
0.39515943727
Partial Charges
Atom
Symbol
Charge
1
He
0.004660
2
Ar
-0.004660
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
SG
43.8757
0.0066
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
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