WebMO Job Summary
254232: F3Br, 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
BrF
3
Symmetry
C2V
Basis
6-31G(d)
RB3LYP Energy
-2871.04040573 Hartree
ZPE
0.006070 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-2871.029655 Hartree
Enthalpy
-2871.028711 Hartree
Free Energy
-2871.062387 Hartree
C
v
14.118 cal/mol-K
Entropy
70.877 cal/mol-K
Dipole Moment
1.3460 Debye
Server
batch (259579)
CPU time
123.6 sec
Geometry Sequence Energies
Step
Energy
0
-2871.03528350
1
-2871.04038804
2
-2871.04040573
3
-2871.04040573
4
-2871.04040573
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
10.29208
0.34330683529
b
3.94432
0.13156835320
c
2.85151
0.09511613531
Partial Charges
Atom
Symbol
Charge
1
Br
1.021873
2
F
-0.275456
3
F
-0.373209
4
F
-0.373209
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A1
225.7542
12.1180
2
B1
248.5256
13.4496
3
B2
327.8938
3.1572
4
A1
559.8432
1.9939
5
B2
632.4894
240.7688
6
A1
669.9281
28.2433
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
EVERY WORD THAT YOU WRITE IS A BLOW THAT SMITES THE DEVIL. -- ST. BERNARD OF CLAIRVAUX