WebMO Job Summary
310: H2B, Optimize + Vib Freq - Gaussian
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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
2
(1+)
Symmetry
C2V
Basis
6-31G(d)
RB3LYP Energy
-25.6324561649 Hartree
ZPE
0.015290 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-25.614297 Hartree
Enthalpy
-25.613352 Hartree
Free Energy
-25.627560 Hartree
C
v
6.342 cal/mol-K
Entropy
29.903 cal/mol-K
Dipole Moment
0.0004 Debye
Server
localhost (328)
CPU time
7.3 sec
Geometry Sequence Energies
Step
Energy
0
-25.5902672468
1
-25.6119879177
2
-25.6318391055
3
-25.6302617294
4
-25.6324501683
5
-25.6324561649
6
-25.6324561649
7
-25.6324561649
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
************
0.00000000000
b
180.79602
6.03070608267
c
180.79601
6.03070574911
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A1
998.2638
33.9330
2
A1
2716.6410
0.0000
3
B2
2996.5513
38.8359
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IF AT FIRST YOU DON'T SUCCEED, TRY, TRY AGAIN. THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS