WebMO Job Summary
622867: CCl2 dichlorocarbene singlet, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
CCl
2
Symmetry
C2V
Basis
6-31G(d)
RB3LYP Energy
-958.383069683 Hartree
ZPE
0.003985 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-958.375648 Hartree
Enthalpy
-958.374704 Hartree
Free Energy
-958.404864 Hartree
C
v
9.200 cal/mol-K
Entropy
63.479 cal/mol-K
Dipole Moment
0.9682 Debye
Server
batch (636142)
CPU time
99.5 sec
Geometry Sequence Energies
Step
Energy
0
-958.383024868
1
-958.383061987
2
-958.383069683
3
-958.383069683
4
-958.383069683
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
48.00456
1.60125976218
b
3.53499
0.11791457409
c
3.29253
0.10982697904
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A1
326.3693
0.4606
2
B2
707.0560
410.0669
3
A1
715.7248
46.5068
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
"ANNA, YOU MUSN'T SPEAK OF OXIDIZED MURIATIC ACID ANYMORE, FROM NOW ON YOU MUST SAY CHLORINE." -- JENS JACOB BERZELIUS, IN 1820, TO HIS COOK, WHO HAD COMPLAINED OF THE SMELL OF THE FLASK SHE WAS CLEANING.