WebMO Job Summary
672884: H2OCl(+1) protonated hypochlorous acid, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry
ClH
2
O(1+)
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-536.265050906 Hartree
ZPE
0.025713 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-536.236272 Hartree
Enthalpy
-536.235328 Hartree
Free Energy
-536.262831 Hartree
C
v
7.836 cal/mol-K
Entropy
57.884 cal/mol-K
Dipole Moment
3.9014 Debye
Server
batch (686221)
CPU time
194.2 sec
Geometry Sequence Energies
Step
Energy
0
-536.258528226
1
-536.264798576
2
-536.265028522
3
-536.265047767
4
-536.265050906
5
-536.265050906
6
-536.265050906
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
300.50444
10.02374916316
b
12.85120
0.42866989002
c
12.54531
0.41846649791
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A'
647.3086
32.5107
2
A'
860.3957
203.8822
3
A"
1042.0388
3.6650
4
A'
1605.9403
103.8217
5
A'
3524.6557
321.9210
6
A"
3606.4168
410.2316
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
LOGIC IS A SYSTEMATIC METHOD OF COMING TO THE WRONG CONCLUSION WITH CONFIDENCE.