WebMO Job Summary
416721: CHFCl2, 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
CHCl
2
F
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-1058.92283685 Hartree
ZPE
0.021709 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-1058.896995 Hartree
Enthalpy
-1058.896051 Hartree
Free Energy
-1058.929376 Hartree
C
v
12.611 cal/mol-K
Entropy
70.138 cal/mol-K
Dipole Moment
1.3929 Debye
Server
batch (427887)
CPU time
82 sec
Geometry Sequence Energies
Step
Energy
0
-1058.91151244
1
-1058.92123875
2
-1058.92264351
3
-1058.92282592
4
-1058.92283685
5
-1058.92283685
6
-1058.92283685
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
6.92571
0.23101681898
b
3.18274
0.10616477884
c
2.28144
0.07610064693
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A'
273.6172
0.2149
2
A"
361.3127
0.1085
3
A'
450.1640
2.4952
4
A'
727.1934
49.1604
5
A"
766.2213
277.2503
6
A'
1136.1097
189.7649
7
A"
1283.7123
71.2831
8
A'
1356.7921
26.1309
9
A'
3173.9876
8.5131
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
I LOVE THOSE WHO LONG FOR THE IMPOSSIBLE. -- GOETHE