WebMO Job Summary
153705: H3B, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
BH
3
Symmetry
D3H
Basis
6-31G(d)
RB3LYP Energy
-26.613000155 Hartree
ZPE
0.026500 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-26.583616 Hartree
Enthalpy
-26.582672 Hartree
Free Energy
-26.604055 Hartree
C
v
6.589 cal/mol-K
Entropy
45.005 cal/mol-K
Dipole Moment
0.0000 Debye
Server
batch (156165)
CPU time
55.2 sec
Geometry Sequence Energies
Step
Energy
0
-26.6045392549
1
-26.6129594706
2
-26.6130001550
3
-26.6130001550
4
-26.6130001550
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
234.55194
7.82381056431
b
234.55194
7.82381056431
c
117.27597
3.91190528215
Partial Charges
Atom
Symbol
Charge
1
B
0.000841
2
H
-0.000280
3
H
-0.000280
4
H
-0.000280
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A2"
1160.2971
93.7760
2
E'
1213.5601
15.3094
3
E'
1213.5623
15.3127
4
A1'
2593.3696
0.0000
5
E'
2725.6410
129.8138
6
E'
2725.6422
129.8037
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
WE HAVE LEARNED THAT NOTHING IS SIMPLE AND RATIONAL EXCEPT WHAT WE OURSELVES HAVE INVENTED; THAT GOD THINKS IN TERMS NEITHER OF EUCLID OR RIEMANN; THAT SCIENCE HAS "EXPLAINED" NOTHING; THAT THE MORE WE KNOW THE MORE FANTASTIC THE WORLD BECOMES AND THE PROFOUNDER THE SURROUNDING DARKNESS. -- ALDOUS HUXLEY