WebMO Job Summary
385855: C2H2NCl dichloroacetonitrile, 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
C
2
HCl
2
N
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-1052.02084971 Hartree
ZPE
0.027404 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-1051.988261 Hartree
Enthalpy
-1051.987317 Hartree
Free Energy
-1052.023227 Hartree
C
v
16.285 cal/mol-K
Entropy
75.579 cal/mol-K
Dipole Moment
2.6293 Debye
Server
class (387438)
CPU time
455.6 sec
Geometry Sequence Energies
Step
Energy (au)
0
-1052.01324159
1
-1052.02039045
2
-1052.02082123
3
-1052.02084835
4
-1052.02084971
5
-1052.02084971
6
-1052.02084971
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.12632
0.10428281021
b
3.06779
0.10233045956
c
1.61425
0.05384558407
Partial Charges
Atom
Symbol
Charge
1
C
0.175903
2
C
-0.138224
3
N
-0.200961
4
H
0.198547
5
Cl
-0.017632
6
Cl
-0.017632
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
161.1464
4.3285
2
A'
222.8603
4.3212
3
A'
273.5050
2.9884
4
A'
472.6936
3.5065
5
A"
499.5530
12.2816
6
A'
704.3649
12.1035
7
A"
735.5147
144.2891
8
A'
978.5658
32.5134
9
A"
1212.3573
13.7781
10
A'
1279.5650
12.4367
11
A'
2349.0469
1.2629
12
A'
3139.8599
4.7464
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
ACTORS ARE SO FORTUNATE. THEY CAN CHOOSE WHETHER THEY WILL APPEAR IN A TRAGEDY OR IN COMEDY, WHETHER THEY WILL SUFFER OF MAKE MERRY, LAUGH OR SHED TEARS. BUT IN REAL LIFE IT IS DIFFERENT. MOST MEN AND WOMEN ARE FORCED TO PERFORM PARTS FOR WHICH THEY HAVE NO QUALIFICATIONS. THE WORLD IS A STAGE, BUT THE PLAY IS BADLY CAST. -- OSCAR WILDE