WebMO Job Summary
254199: BF3, 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
BF
3
Symmetry
D3H
Basis
6-31G(d)
RB3LYP Energy
-324.553221908 Hartree
ZPE
0.012555 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-324.537169 Hartree
Enthalpy
-324.536225 Hartree
Free Energy
-324.565134 Hartree
C
v
10.083 cal/mol-K
Entropy
60.844 cal/mol-K
Dipole Moment
0.0000 Debye
Server
batch (259546)
CPU time
76.3 sec
Geometry Sequence Energies
Step
Energy
0
-324.468352162
1
-324.523191118
2
-324.553163632
3
-324.553221908
4
-324.553221908
5
-324.553221908
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
10.21221
0.34064265886
b
10.21221
0.34064265886
c
5.10611
0.17032149621
Partial Charges
Atom
Symbol
Charge
1
B
0.646172
2
F
-0.215391
3
F
-0.215391
4
F
-0.215391
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
E'
479.1446
10.7893
2
E'
479.1479
10.7935
3
A2"
684.8513
85.9307
4
A1'
889.2401
0.0000
5
E'
1489.3002
382.3964
6
E'
1489.3471
382.3305
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
... UNTIL SCIENCE IS MIXED WITH EMOTION AND APPEALS TO THE HEART AND IMAGINATION , IT IS LIKE DEAD INORGANIC MATTER; AND WHEN IT IS SO MIXED AND SO TRANSFORMED IT IS LITERATURE. -- JOHN BURROUGHS