WebMO Job Summary
623206: CCl2 dichlorocarbene triplet, 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
CCl
2
(3)
Symmetry
C2V
Basis
6-31G(d)
UB3LYP Energy
-958.356645283 Hartree
ZPE
0.004412 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-958.348814 Hartree
Enthalpy
-958.347870 Hartree
Free Energy
-958.378877 Hartree
C
v
8.940 cal/mol-K
Entropy
65.260 cal/mol-K
Dipole Moment
0.3348 Debye
Server
batch (636481)
CPU time
151.6 sec
Geometry Sequence Energies
Step
Energy
0
-958.343684620
1
-958.355248171
2
-958.356609627
3
-958.356642628
4
-958.356645283
5
-958.356645283
6
-958.356645283
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
89.33525
2.97990318356
b
3.11420
0.10387853053
c
3.00929
0.10037910960
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A1
301.2789
0.0408
2
A1
666.6230
4.3306
3
B2
968.7310
229.7029
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
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