WebMO Job Summary
65: C2H6clPt parallel, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/genecp OPT FREQ Geom=Connectivity
Stoichiometry
C
2
H
6
ClPt(1-)
Symmetry
C2V
RB3LYP Energy
-213.990529957 Hartree
ZPE
0.069231 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-213.914925 Hartree
Enthalpy
-213.913981 Hartree
Free Energy
-213.952444 Hartree
C
v
21.348 cal/mol-K
Entropy
80.952 cal/mol-K
Dipole Moment
5.5151 Debye
Server
localhost (2432)
CPU time
65.6 sec
Geometry Sequence Energies
Step
Energy
0
-213.984758253
1
-213.989195519
2
-213.990453108
3
-213.990514057
4
-213.990527001
5
-213.990529957
6
-213.990529957
7
-213.990529957
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
18.16499
0.60591884536
b
1.51853
0.05065270855
c
1.42823
0.04764062477
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
B1
108.3231
0.1207
2
B2
114.8997
6.2417
3
A2
198.2798
0.0000
4
A1
279.6520
23.2968
5
A1
427.9743
5.2096
6
B2
507.8890
1.1361
7
B2
703.0588
9.8325
8
B1
749.2193
0.2963
9
B1
766.6492
5.4067
10
B1
827.2777
0.8407
11
A2
867.6853
0.0000
12
A1
901.2614
83.5947
13
B2
975.8579
3.1521
14
A1
977.4725
20.2760
15
A1
1204.9199
21.1067
16
A2
1220.4316
0.0000
17
B2
1477.3304
3.7940
18
A1
1522.1860
1.8996
19
B2
1751.5841
414.6471
20
A1
2032.4018
3.8961
21
B2
3137.1595
38.9681
22
A1
3153.1430
25.7636
23
A2
3228.5095
0.0000
24
B1
3255.9005
35.6499
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THERE ONCE WAS A GIRL NAMED IRENE, WHO LIVED ON DISTILLED KEROSENE, BUT SHE STARTED ABSORBIN' A NEW HYDROCARBON, AND SINCE THEN HAS NEVER BENZENE.