WebMO Job Summary
254197: BF2Cl, 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
BClF
2
Symmetry
C2V
Basis
6-31G(d)
RB3LYP Energy
-684.889557328 Hartree
ZPE
0.010861 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-684.874910 Hartree
Enthalpy
-684.873965 Hartree
Free Energy
-684.905264 Hartree
C
v
11.118 cal/mol-K
Entropy
65.873 cal/mol-K
Dipole Moment
0.1784 Debye
Server
batch (259544)
CPU time
88.6 sec
Geometry Sequence Energies
Step
Energy
0
-684.834760048
1
-684.875560009
2
-684.889330087
3
-684.889557328
4
-684.889557328
5
-684.889557328
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
10.31759
0.34415775730
b
4.63594
0.15463831315
c
3.19869
0.10669681357
Partial Charges
Atom
Symbol
Charge
1
B
0.506618
2
F
-0.181027
3
F
-0.181027
4
Cl
-0.144563
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
B2
343.1359
3.3975
2
A1
424.2579
4.6582
3
B1
595.0199
50.5579
4
A1
691.0919
41.1885
5
A1
1243.9609
471.5108
6
B2
1470.0406
313.5808
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
WHAT WE HAVE LEARNED IS LIKE A HANDFUL OF EARTH; WHAT WE HAVE YET TO LEARN IS LIKE THE WHOLE WORLD. -- AVVAYIAR