WebMO Job Summary
416720: CHFClBr, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
CHBrClF
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-3170.43038064 Hartree
ZPE
0.021041 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-3170.404995 Hartree
Enthalpy
-3170.404051 Hartree
Free Energy
-3170.438748 Hartree
C
v
13.107 cal/mol-K
Entropy
73.026 cal/mol-K
Dipole Moment
1.2865 Debye
Server
batch (427886)
CPU time
152 sec
Geometry Sequence Energies
Step
Energy
0
-3170.41896158
1
-3170.42871874
2
-3170.43017783
3
-3170.43037338
4
-3170.43038064
5
-3170.43038064
6
-3170.43038064
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
6.37980
0.21280722145
b
1.96958
0.06569811706
c
1.55395
0.05183419257
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
221.6873
0.0646
2
A
304.9927
0.4578
3
A
417.4928
1.3434
4
A
642.4405
73.9655
5
A
749.7795
209.8004
6
A
1133.9458
185.8025
7
A
1235.9187
84.4376
8
A
1348.7232
23.4249
9
A
3181.1491
5.1084
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
"THE TIME HAS COME", THE WALRUS SAID, "TO TALK OF MANY THINGS, OF SHOES AND SHIPS AND SEALING WAX, OF CABBAGES AND KINGS, AND WHY THE SEA IS BOILING HOT, AND WHETHER PIGS HAVE WINGS."