WebMO Job Summary
254195: BCl3, 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
BCl
3
Symmetry
D3H
Basis
6-31G(d)
RB3LYP Energy
-1405.56265259 Hartree
ZPE
0.007612 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-1405.550666 Hartree
Enthalpy
-1405.549722 Hartree
Free Energy
-1405.582557 Hartree
C
v
12.995 cal/mol-K
Entropy
69.108 cal/mol-K
Dipole Moment
0.0000 Debye
Server
batch (259542)
CPU time
64.7 sec
Geometry Sequence Energies
Step
Energy
0
-1405.56059279
1
-1405.56265259
2
-1405.56265259
3
-1405.56265259
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.13409
0.10454198951
b
3.13409
0.10454198951
c
1.56705
0.05227116154
Partial Charges
Atom
Symbol
Charge
1
B
0.097265
2
Cl
-0.032422
3
Cl
-0.032422
4
Cl
-0.032422
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
E'
259.9481
0.8051
2
E'
259.9519
0.8046
3
A2"
453.9844
8.8735
4
A1'
470.8753
0.0000
5
E'
948.2179
378.0303
6
E'
948.2414
377.9579
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE HURRIEDER I GO, THE BEHINDER I GET.