WebMO Job Summary
406733: H2 molecular hydrogen, 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
Method
B3LYP
Stoichiometry
H
2
Symmetry
D*H
Basis
6-311+G(2d,p)
RB3LYP Energy
-1.17957100957 Hartree
ZPE
0.010059 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-1.167151 Hartree
Enthalpy
-1.166207 Hartree
Free Energy
-1.181003 Hartree
C
v
4.968 cal/mol-K
Entropy
31.141 cal/mol-K
Dipole Moment
0.0000 Debye
Server
class (408303)
CPU time
77.4 sec
Geometry Sequence Energies
Step
Energy (au)
0
-1.17044843468
1
-1.17950779939
2
-1.17957100957
3
-1.17957100957
4
-1.17957100957
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
1809.7033127
60.36520480779
c
1809.7033127
60.36520480779
Partial Charges
Atom
Symbol
Charge
1
H
-0.000000
2
H
-0.000000
Vibrational Modes
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Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
SGG
4415.5009
0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
WHERE THERE IS MUCH DESIRE TO LEARN, THERE OF NECESSITY WILL BE MUCH ARGUING, MUCH WRITING, MANY OPINIONS; FOR OPINION IN GOOD MEN IS BUT KNOWLEDGE IN THE MAKING. -- JOHN MILTON.