WebMO Job Summary
387998: Kr2 krypton 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
Kr
2
Symmetry
D*H
Basis
6-311+G(2d,p)
RB3LYP Energy
-5507.5035737 Hartree
ZPE
0.000060 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-5507.500268 Hartree
Enthalpy
-5507.499324 Hartree
Free Energy
-5507.530648 Hartree
C
v
6.953 cal/mol-K
Entropy
65.929 cal/mol-K
Dipole Moment
0.0000 Debye
Server
class (389577)
CPU time
186.7 sec
Geometry Sequence Energies
Step
Energy (au)
0
-5507.48314092
1
-5507.49214705
2
-5507.50256205
3
-5507.50357034
4
-5507.50357345
5
-5507.50357370
6
-5507.50357370
7
-5507.50357370
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
0.7312557
0.02439206459
c
0.7312557
0.02439206459
Partial Charges
Atom
Symbol
Charge
1
Kr
-0.000000
2
Kr
-0.000000
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
SGG
26.4566
0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH