WebMO Job Summary
485837: PBr3, 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
Br
3
P
Symmetry
C3V
Basis
6-31G(d)
RB3LYP Energy
-8056.54050038 Hartree
ZPE
0.003508 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-8056.531115 Hartree
Enthalpy
-8056.530171 Hartree
Free Energy
-8056.569939 Hartree
C
v
16.203 cal/mol-K
Entropy
83.699 cal/mol-K
Dipole Moment
0.5563 Debye
Server
batch (498868)
CPU time
89.1 sec
Geometry Sequence Energies
Step
Energy
0
-8056.52932049
1
-8056.54027425
2
-8056.54048868
3
-8056.54050038
4
-8056.54050038
5
-8056.54050038
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.99232
0.03310023229
b
0.99232
0.03310023229
c
0.52455
0.01749710461
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
E
102.2466
0.0096
2
E
102.2472
0.0096
3
A1
152.1096
0.1705
4
A1
389.5400
14.4570
5
E
396.8367
104.0622
6
E
396.8382
104.0635
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
YOU CAN WIPE THE SLATE CLEAN, BUT YOU'LL STILL HAVE TO EAT A LITTLE CHALK DUST.