WebMO Job Summary
350897: BCl3, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N MP2/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
BCl
3
Symmetry
D3H
Basis
6-31G(d)
RHF Energy
-1403.25422138 Hartree
MP2 Energy
-1403.7240825435 Hartree
ZPE
0.008053 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-1403.711746 Hartree
Enthalpy
-1403.710802 Hartree
Free Energy
-1403.743448 Hartree
C
v
12.704 cal/mol-K
Entropy
68.709 cal/mol-K
Dipole Moment
0.0000 Debye
Server
batch (360235)
CPU time
51.3 sec
Geometry Sequence Energies
Step
Energy
0
-1403.25106313
1
-1403.25416857
2
-1403.25422138
3
-1403.25422138
4
-1403.25422138
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.19203
0.10647465988
b
3.19203
0.10647465988
c
1.59601
0.05323716316
Partial Charges
Atom
Symbol
Charge
1
B
0.269023
2
Cl
-0.089674
3
Cl
-0.089674
4
Cl
-0.089674
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
E'
272.0732
0.9874
2
E'
272.0732
0.9874
3
A2"
478.6309
9.5987
4
A1'
496.1422
0.0000
5
E'
1007.8856
404.8149
6
E'
1007.8856
404.8149
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
CHRISTMAS IS ON TOP OF A STEEP HILL. THE CLOSER YOU GET, THE STEEPER THE HILL IS. -- LINUS, OF PEANUTS