WebMO Job Summary
485834: CH2Cl2, 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
CH
2
Cl
2
Symmetry
C2V
Basis
6-31G(d)
RB3LYP Energy
-959.696347029 Hartree
ZPE
0.029633 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-959.663144 Hartree
Enthalpy
-959.662200 Hartree
Free Energy
-959.692887 Hartree
C
v
10.163 cal/mol-K
Entropy
64.587 cal/mol-K
Dipole Moment
1.8525 Debye
Server
batch (498865)
CPU time
31.5 sec
Geometry Sequence Energies
Step
Energy
0
-959.694570220
1
-959.696255892
2
-959.696341274
3
-959.696347029
4
-959.696347029
5
-959.696347029
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
32.18157
1.07346162791
b
3.19567
0.10659607721
c
2.96252
0.09881903033
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A1
283.5571
0.6012
2
A1
704.9556
14.8483
3
B2
729.0355
160.9823
4
B1
914.3123
2.1100
5
A2
1197.2362
0.0000
6
B2
1321.4506
55.0046
7
A1
1489.3922
0.0803
8
A1
3144.3150
8.8213
9
B1
3223.2815
0.4705
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
SLITHERY-DITHERY FRIEDRICH A. KEKULE DREAMT ON A BUS OF THINGS FREUD WOULD THINK KEEN. MOST OF THE TIME THEY WERE HERPETOLOGICAL BITING THEIR TAILS IN THE SHAPE OF BENZENE.