WebMO Job Summary
124650: H2OCl(+1), Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry
ClH
2
O(1+)
Symmetry
CS
Basis
6-311+G(2d,p)
RM062X Energy
-536.199796403 Hartree
ZPE
0.026045 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-536.170710 Hartree
Enthalpy
-536.169766 Hartree
Free Energy
-536.197194 Hartree
C
v
7.721 cal/mol-K
Entropy
57.728 cal/mol-K
Dipole Moment
3.9341 Debye
Server
batch (127089)
CPU time
146.6 sec
Geometry Sequence Energies
Step
Energy
0
-536.199459875
1
-536.199735191
2
-536.199793747
3
-536.199796403
4
-536.199796403
5
-536.199796403
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
305.02974
10.17469692316
b
13.30652
0.44385773040
c
12.96624
0.43250721137
Partial Charges
Atom
Symbol
Charge
1
O
-0.107284
2
H
0.406690
3
H
0.406690
4
Cl
0.293904
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A'
708.3459
56.1039
2
A'
841.9865
207.8094
3
A"
1063.4926
4.8484
4
A'
1618.8324
107.6440
5
A'
3558.7292
355.5349
6
A"
3641.2661
466.4572
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
TOWERING GENIUS DISDAINS A BEATEN PATH. IT SEEKS REGIONS HITHERTO UNEXPLORED. -- ABRAHAM LINCOLN