WebMO Job Summary
273133: CCl2 dichlorocarbene, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ
Method
B3LYP
Stoichiometry
CCl
2
Symmetry
C2V
Basis
6-311+G(2d,p)
RB3LYP Energy
-958.460610899 Hartree
ZPE
0.003997 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-958.453182 Hartree
Enthalpy
-958.452237 Hartree
Free Energy
-958.482362 Hartree
C
v
9.190 cal/mol-K
Entropy
63.402 cal/mol-K
Dipole Moment
1.1226 Debye
Server
class (274077)
CPU time
155.5 sec
Geometry Sequence Energies
Step
Energy (au)
0
-958.460197724
1
-958.460541871
2
-958.460610899
3
-958.460610899
4
-958.460610899
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
49.35735
1.64638397941
b
3.59073
0.11977386036
c
3.34722
0.11165124107
Partial Charges
Atom
Symbol
Charge
1
C
-0.361710
2
Cl
0.180855
3
Cl
0.180855
Vibrational Modes
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Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A1
329.5526
0.8299
2
A1
703.3801
27.5461
3
B2
721.3358
392.0023
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
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