WebMO Job Summary
395151: BF4(-1) tetrafluoroborate, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ
Method
B3LYP
Stoichiometry
BF
4
(1-)
Symmetry
TD
Basis
6-311+G(2d,p)
RB3LYP Energy
-424.693655585 Hartree
ZPE
0.013850 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-424.675380 Hartree
Enthalpy
-424.674436 Hartree
Free Energy
-424.705110 Hartree
C
v
14.599 cal/mol-K
Entropy
64.559 cal/mol-K
Dipole Moment
0.0000 Debye
Server
class (396724)
CPU time
188.6 sec
Geometry Sequence Energies
Step
Energy (au)
0
-424.666009683
1
-424.691227405
2
-424.693655585
3
-424.693655585
4
-424.693655585
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
5.01658
0.16733509687
b
5.01658
0.16733509687
c
5.01658
0.16733509687
Partial Charges
Atom
Symbol
Charge
1
B
1.848372
2
F
-0.712093
3
F
-0.712093
4
F
-0.712093
5
F
-0.712093
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
E
339.9014
0.0000
2
E
339.9014
0.0000
3
T2
505.5400
2.1879
4
T2
505.5400
2.1879
5
T2
505.5400
2.1879
6
A1
746.4496
0.0000
7
T2
1045.4844
434.1515
8
T2
1045.4844
434.1515
9
T2
1045.4844
434.1515
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE CAUTIOUS SELDOM ERR...CONFUCIUS