WebMO Job Summary
385427: COCl2 phosgene, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ
Method
B3LYP
Stoichiometry
CCl
2
O
Symmetry
C2V
Basis
6-311+G(2d,p)
RB3LYP Energy
-1033.8181769 Hartree
ZPE
0.010391 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-1033.803824 Hartree
Enthalpy
-1033.802880 Hartree
Free Energy
-1033.835092 Hartree
C
v
11.869 cal/mol-K
Entropy
67.796 cal/mol-K
Dipole Moment
1.2453 Debye
Server
class (387010)
CPU time
227 sec
Geometry Sequence Energies
Step
Energy (au)
0
-1033.80235606
1
-1033.81695601
2
-1033.81807932
3
-1033.81817461
4
-1033.81817690
5
-1033.81817690
6
-1033.81817690
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
7.84997
0.26184681404
b
3.38965
0.11306655353
c
2.36740
0.07896796390
Partial Charges
Atom
Symbol
Charge
1
C
-0.013108
2
O
-0.208609
3
Cl
0.110859
4
Cl
0.110859
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A1
297.5009
0.3731
2
B2
434.5190
2.6513
3
A1
553.9957
17.8643
4
B1
586.8057
4.3380
5
B2
816.3258
500.4745
6
A1
1871.7638
378.2554
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
We find comfort among those who agree with us -- growth among those who don't. -- Frank A. Clark