WebMO Job Summary
126: C4H8Pt, 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
4
H
8
Pt
Symmetry
C1
RB3LYP Energy
-276.397829389 Hartree
ZPE
0.107864 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-276.282961 Hartree
Enthalpy
-276.282017 Hartree
Free Energy
-276.322351 Hartree
C
v
24.228 cal/mol-K
Entropy
84.891 cal/mol-K
Dipole Moment
0.0011 Debye
Server
localhost (3824)
CPU time
357.4 sec
Geometry Sequence Energies
Step
Energy
0
-276.376009929
1
-276.378038793
2
-276.378238430
3
-276.379029339
4
-276.384679542
5
-276.392532816
6
-276.395202886
7
-276.397276331
8
-276.397637706
9
-276.397742727
10
-276.397767489
11
-276.397796719
12
-276.397824561
13
-276.397829389
14
-276.397829389
15
-276.397829389
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
11.75585
0.39213294685
b
1.91771
0.06396792010
c
1.91768
0.06396691941
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
90.2793
2.6066
2
A
90.3171
2.6070
3
A
141.5872
0.0000
4
A
347.5614
41.6520
5
A
387.8914
0.0003
6
A
417.8295
0.0075
7
A
417.9888
0.0077
8
A
641.1820
1.7192
9
A
641.2721
1.7229
10
A
809.9786
1.0147
11
A
810.0083
1.0143
12
A
954.4556
0.0001
13
A
970.3814
0.9836
14
A
977.1883
15.6972
15
A
977.2708
15.7219
16
A
1003.3132
0.0000
17
A
1010.4241
0.0001
18
A
1233.7113
0.0000
19
A
1237.2617
0.0000
20
A
1276.9587
0.0129
21
A
1278.7184
34.1792
22
A
1482.7677
4.2464
23
A
1482.7750
4.2422
24
A
1577.5659
2.6935
25
A
1578.0170
0.0049
26
A
3145.3503
3.8414
27
A
3145.3745
3.8339
28
A
3152.9431
0.5607
29
A
3153.5936
0.0002
30
A
3216.9718
0.0000
31
A
3219.6028
0.0000
32
A
3238.0758
2.9811
33
A
3238.1264
2.9739
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
This summer one third of the nation will be ill-housed ill-nourished and ill-clad. Only they call it a vacation. -- Jonas Salk